methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate

C12H10N2O5 — CID 170473985

IUPACmethyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C#CCC(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5/c1-19-12(16)9-5-8(3-2-4-11(13)15)6-10(7-9)14(17)18/h5-7H,4H2,1H3,(H2,13,15)
InChIKeyYEMRSWWYKZDCNO-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.61
Rot. Bonds3

About methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate

methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate (PubChem CID 170473985) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
PubChem CID170473985
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc(C#CCC(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5/c1-19-12(16)9-5-8(3-2-4-11(13)15)6-10(7-9)14(17)18/h5-7H,4H2,1H3,(H2,13,15)
InChIKeyYEMRSWWYKZDCNO-UHFFFAOYSA-N
XLogP0.61
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
CID 170470353
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
CID 170461687
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
methyl 3-(methoxycarbamoyl)-5-nitrobenzoate
CID 33100164
1-O-methyl 3-O-[2-(methylamino)-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 2429676
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
CID 10719366
4-(3,5-dimethoxyphenyl)but-3-ynamide
CID 170473319
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate?
The IUPAC name of methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate (CID 170473985) is methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate?
The canonical SMILES for methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate is COC(=O)c1cc(C#CCC(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate?
The InChIKey is YEMRSWWYKZDCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-19-12(16)9-5-8(3-2-4-11(13)15)6-10(7-9)14(17)18/h5-7H,4H2,1H3,(H2,13,15).
What are the key properties of methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate?
methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate has a molecular weight of 262.22 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate is sourced from PubChem (CID 170473985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).