2-(heptanoylamino)-4-nitrobenzoic acid

C14H18N2O5 — CID 63110783

IUPAC2-(heptanoylamino)-4-nitrobenzoic acid
SMILESCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-3-4-5-6-13(17)15-12-9-10(16(20)21)7-8-11(12)14(18)19/h7-9H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyXTEKJNHMPOLIBD-UHFFFAOYSA-N
MW294.31 g/mol
LogP3.20
Rot. Bonds8

About 2-(heptanoylamino)-4-nitrobenzoic acid

2-(heptanoylamino)-4-nitrobenzoic acid (PubChem CID 63110783) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(heptanoylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(heptanoylamino)-4-nitrobenzoic acid
PubChem CID63110783
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(heptanoylamino)-4-nitrobenzoic acid
SMILESCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-3-4-5-6-13(17)15-12-9-10(16(20)21)7-8-11(12)14(18)19/h7-9H,2-6H2,1H3,(H,15,17)(H,18,19)
InChIKeyXTEKJNHMPOLIBD-UHFFFAOYSA-N
XLogP3.20
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(2-chloro-4-nitrophenyl)heptanamide
CID 3321854
N-(5-nitro-2-propoxyphenyl)decanamide
CID 23276615
N-(2-methoxy-4-nitrophenyl)octadecanamide
CID 108745127
N-(2-methoxy-4-nitrophenyl)undecanamide
CID 4164516
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
2-methoxy-4-nitrobenzoic acid;undecanoic acid
CID 174440051

Frequently Asked Questions

What is the IUPAC name of 2-(heptanoylamino)-4-nitrobenzoic acid?
The IUPAC name of 2-(heptanoylamino)-4-nitrobenzoic acid (CID 63110783) is 2-(heptanoylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(heptanoylamino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(heptanoylamino)-4-nitrobenzoic acid is CCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(heptanoylamino)-4-nitrobenzoic acid?
The InChIKey is XTEKJNHMPOLIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-3-4-5-6-13(17)15-12-9-10(16(20)21)7-8-11(12)14(18)19/h7-9H,2-6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-(heptanoylamino)-4-nitrobenzoic acid?
2-(heptanoylamino)-4-nitrobenzoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptanoylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 63110783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).