2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid

C12H13N3O5 — CID 79264114

IUPAC2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-2-5-14(7-11(16)17)9-4-3-8(12(13)18)6-10(9)15(19)20/h2-4,6H,1,5,7H2,(H2,13,18)(H,16,17)
InChIKeyCGVMYFAOVKCGLQ-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.77
Rot. Bonds7

About 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid

2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid (PubChem CID 79264114) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
PubChem CID79264114
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid
SMILESC=CCN(CC(=O)O)c1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O5/c1-2-5-14(7-11(16)17)9-4-3-8(12(13)18)6-10(9)15(19)20/h2-4,6H,1,5,7H2,(H2,13,18)(H,16,17)
InChIKeyCGVMYFAOVKCGLQ-UHFFFAOYSA-N
XLogP0.77
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-[N-(carboxymethyl)-4-iodo-2-nitroanilino]acetic acid
CID 66066432
methyl 2-(4-carbamoyl-2-nitro-N-propylanilino)acetate
CID 62006321
2-(4-fluoro-2-nitro-N-prop-2-enylanilino)ethanol
CID 71995986
3-(2-nitro-N-prop-2-enylanilino)propanoic acid
CID 121010017
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
2-(4-carbamoyl-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819076
2-(2-carbamoyl-5-methyl-N-prop-2-enylanilino)acetic acid
CID 79265429
4-[ethyl-[(3-fluorophenyl)methyl]amino]-3-nitrobenzamide
CID 24632860

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid?
The IUPAC name of 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid (CID 79264114) is 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid.
What is the SMILES notation for 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid?
The canonical SMILES for 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid is C=CCN(CC(=O)O)c1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid?
The InChIKey is CGVMYFAOVKCGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-2-5-14(7-11(16)17)9-4-3-8(12(13)18)6-10(9)15(19)20/h2-4,6H,1,5,7H2,(H2,13,18)(H,16,17).
What are the key properties of 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid?
2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid has a molecular weight of 279.25 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoyl-2-nitro-N-prop-2-enylanilino)acetic acid is sourced from PubChem (CID 79264114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).