2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid

C13H14N2O6 — CID 104783331

IUPAC2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)c1ccc([N+](=O)[O-])c(OC)c1)C(=O)O
InChIInChI=1S/C13H14N2O6/c1-3-4-9(13(17)18)14-12(16)8-5-6-10(15(19)20)11(7-8)21-2/h3,5-7,9H,1,4H2,2H3,(H,14,16)(H,17,18)
InChIKeyIFGNPXKTFPEKFH-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.36
Rot. Bonds7

About 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid

2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid (PubChem CID 104783331) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
PubChem CID104783331
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid
SMILESC=CCC(NC(=O)c1ccc([N+](=O)[O-])c(OC)c1)C(=O)O
InChIInChI=1S/C13H14N2O6/c1-3-4-9(13(17)18)14-12(16)8-5-6-10(15(19)20)11(7-8)21-2/h3,5-7,9H,1,4H2,2H3,(H,14,16)(H,17,18)
InChIKeyIFGNPXKTFPEKFH-UHFFFAOYSA-N
XLogP1.36
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.36
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'}

Analyze 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 83767973
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
methyl (2S)-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pent-4-enoate
CID 171341611
3-methoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 81084501
N-(1-chloropropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104784784
N-(1-chloro-3-methoxypropan-2-yl)-3-methoxy-4-nitrobenzamide
CID 106183180
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
N-(1-amino-4-methylpentan-2-yl)-3-methoxy-4-nitrobenzamide
CID 115737402
2-methoxy-3-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 106107728
N-[(3R)-hex-1-yn-3-yl]-3-methoxy-4-nitrobenzamide
CID 124680961
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid?
The IUPAC name of 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid (CID 104783331) is 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid.
What is the SMILES notation for 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid?
The canonical SMILES for 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid is C=CCC(NC(=O)c1ccc([N+](=O)[O-])c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid?
The InChIKey is IFGNPXKTFPEKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-3-4-9(13(17)18)14-12(16)8-5-6-10(15(19)20)11(7-8)21-2/h3,5-7,9H,1,4H2,2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid?
2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid has a molecular weight of 294.26 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-nitrobenzoyl)amino]pent-4-enoic acid is sourced from PubChem (CID 104783331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).