1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide

C36H49Cl2N5O8 — CID 161036962

IUPAC1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide
SMILESC.CC(=O)NC(C)C.CCOC(=O)c1ccc(C)[nH]1.Cc1ccc(C(=O)O)[nH]1.Cc1ccc(C(=O)OC(=O)c2ccc(C)[nH]2)[nH]1.ClCC#CCCl
InChIInChI=1S/C12H12N2O3.C8H11NO2.C6H7NO2.C5H11NO.C4H4Cl2.CH4/c1-7-3-5-9(13-7)11(15)17-12(16)10-6-4-8(2)14-10;1-3-11-8(10)7-5-4-6(2)9-7;1-4-2-3-5(7-4)6(8)9;1-4(2)6-5(3)7;5-3-1-2-4-6;/h3-6,13-14H,1-2H3;4-5,9H,3H2,1-2H3;2-3,7H,1H3,(H,8,9);4H,1-3H3,(H,6,7);3-4H2;1H4
InChIKeyUAJMPEPRSNIJGK-UHFFFAOYSA-N
MW750.72 g/mol
LogP7.11
Rot. Bonds6

About 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide

1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide (PubChem CID 161036962) has the molecular formula C36H49Cl2N5O8 and a molecular weight of 750.72 g/mol. Its IUPAC name is 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide.

Molecular Properties

Compound Name1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide
PubChem CID161036962
Molecular FormulaC36H49Cl2N5O8
Molecular Weight750.72 g/mol
Exact Mass749.30
IUPAC Name1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide
SMILESC.CC(=O)NC(C)C.CCOC(=O)c1ccc(C)[nH]1.Cc1ccc(C(=O)O)[nH]1.Cc1ccc(C(=O)OC(=O)c2ccc(C)[nH]2)[nH]1.ClCC#CCCl
InChIInChI=1S/C12H12N2O3.C8H11NO2.C6H7NO2.C5H11NO.C4H4Cl2.CH4/c1-7-3-5-9(13-7)11(15)17-12(16)10-6-4-8(2)14-10;1-3-11-8(10)7-5-4-6(2)9-7;1-4-2-3-5(7-4)6(8)9;1-4(2)6-5(3)7;5-3-1-2-4-6;/h3-6,13-14H,1-2H3;4-5,9H,3H2,1-2H3;2-3,7H,1H3,(H,8,9);4H,1-3H3,(H,6,7);3-4H2;1H4
InChIKeyUAJMPEPRSNIJGK-UHFFFAOYSA-N
XLogP7.11
TPSA199.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.72
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3-acetamido-1,2-dihydroxypropyl)-1H-pyrrole-2-carboxylate
CID 170831399
ethyl 5-methyl-4-(2-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-phenylpropyl)-1H-pyrrole-2-carboxylic acid;2-phenylpropanoyl chloride
CID 157348372
ethyl 5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrrole-2-carboxylate
CID 71502097
ethyl 2-propyl-1H-imidazole-5-carboxylate
CID 10607505
2-O-(4-aminophenyl) 5-O-ethyl 1H-pyrrole-2,5-dicarboxylate
CID 852479
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
dichloromethane;ethyl 5-methyl-4-(2-naphthalen-1-ylacetyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-4-(2-naphthalen-1-ylethyl)-1H-pyrrole-2-carboxylate;ethyl 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-4-(2-naphthalen-1-ylethyl)-1H-pyrrole-2-carboxylic acid;2-naphthalen-1-ylacetyl chloride;trichloroalumane
CID 162058973
6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174945648
ethyl (2S,3S)-3-acetamido-2-methyl-3-phenylpropanoate
CID 70863317
ethyl 5-methyl-3-propan-2-yl-1H-pyrrole-2-carboxylate
CID 14657234
ethyl (2S)-2-acetamidopropanoate
CID 11805045
tert-butyl-[(5-ethoxycarbonyl-1H-pyrrol-2-yl)methyl]carbamic acid
CID 69298210

Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide?
The IUPAC name of 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide (CID 161036962) is 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide.
What is the SMILES notation for 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide?
The canonical SMILES for 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide is C.CC(=O)NC(C)C.CCOC(=O)c1ccc(C)[nH]1.Cc1ccc(C(=O)O)[nH]1.Cc1ccc(C(=O)OC(=O)c2ccc(C)[nH]2)[nH]1.ClCC#CCCl.
What is the InChIKey of 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide?
The InChIKey is UAJMPEPRSNIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3.C8H11NO2.C6H7NO2.C5H11NO.C4H4Cl2.CH4/c1-7-3-5-9(13-7)11(15)17-12(16)10-6-4-8(2)14-10;1-3-11-8(10)7-5-4-6(2)9-7;1-4-2-3-5(7-4)6(8)9;1-4(2)6-5(3)7;5-3-1-2-4-6;/h3-6,13-14H,1-2H3;4-5,9H,3H2,1-2H3;2-3,7H,1H3,(H,8,9);4H,1-3H3,(H,6,7);3-4H2;1H4.
What are the key properties of 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide?
1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide has a molecular weight of 750.72 g/mol, XLogP of 7.11, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobut-2-yne;ethyl 5-methyl-1H-pyrrole-2-carboxylate;methane;(5-methyl-1H-pyrrole-2-carbonyl) 5-methyl-1H-pyrrole-2-carboxylate;5-methyl-1H-pyrrole-2-carboxylic acid;N-propan-2-ylacetamide is sourced from PubChem (CID 161036962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).