4-(4-methylazepan-1-yl)-3-nitrobenzoic acid

C14H18N2O4 — CID 63624097

IUPAC4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O4/c1-10-3-2-7-15(8-6-10)12-5-4-11(14(17)18)9-13(12)16(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyGSRYGNFVSJEALA-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.92
Rot. Bonds3

About 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid

4-(4-methylazepan-1-yl)-3-nitrobenzoic acid (PubChem CID 63624097) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
PubChem CID63624097
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
SMILESCC1CCCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H18N2O4/c1-10-3-2-7-15(8-6-10)12-5-4-11(14(17)18)9-13(12)16(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyGSRYGNFVSJEALA-UHFFFAOYSA-N
XLogP2.92
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]pyrrolidine-2-carboxylic acid
CID 119365017
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
(1R)-1-[4-(4-methylazepan-1-yl)-3-nitrophenyl]ethanol
CID 78946719
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitro-N-phenylbenzamide
CID 2960327
N-cyclopropyl-N-(4-methylcyclohexyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55594956
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
[4-[[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]oxymethyl]phenyl]methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880101
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]methanone
CID 119413117

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid (CID 63624097) is 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid is CC1CCCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid?
The InChIKey is GSRYGNFVSJEALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10-3-2-7-15(8-6-10)12-5-4-11(14(17)18)9-13(12)16(19)20/h4-5,9-10H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid?
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylazepan-1-yl)-3-nitrobenzoic acid is sourced from PubChem (CID 63624097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).