methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate

C12H10N2O5 — CID 170470353

IUPACmethyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5/c1-19-11(15)4-2-3-8-5-9(12(13)16)7-10(6-8)14(17)18/h5-7H,4H2,1H3,(H2,13,16)
InChIKeyKUKARBVJAGHGJI-UHFFFAOYSA-N
MW262.22 g/mol
LogP0.61
Rot. Bonds3

About methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate

methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate (PubChem CID 170470353) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
PubChem CID170470353
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC Namemethyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O5/c1-19-11(15)4-2-3-8-5-9(12(13)16)7-10(6-8)14(17)18/h5-7H,4H2,1H3,(H2,13,16)
InChIKeyKUKARBVJAGHGJI-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 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
CID 170473985
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
methyl 4-(2-cyano-4-nitrophenyl)but-3-ynoate
CID 170470091
3,5-dinitrobenzamide;hydrochloride
CID 172864761
methyl 4-(3-methyl-4-nitrophenyl)but-3-ynoate
CID 170469922
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
methyl 4-(2-amino-5-methyl-3-nitrophenyl)but-3-ynoate
CID 170470086
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
methyl 4-(4-amino-2-fluoro-5-nitrophenyl)but-3-ynoate
CID 170470073

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate (CID 170470353) is methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate is COC(=O)CC#Cc1cc(C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate?
The InChIKey is KUKARBVJAGHGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-19-11(15)4-2-3-8-5-9(12(13)16)7-10(6-8)14(17)18/h5-7H,4H2,1H3,(H2,13,16).
What are the key properties of methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate?
methyl 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate 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 4-(3-carbamoyl-5-nitrophenyl)but-3-ynoate is sourced from PubChem (CID 170470353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).