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

C15H20N2O4 — CID 82768863

IUPAC3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
SMILESCCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-2-11-4-3-8-16(9-7-11)14-10-12(15(18)19)5-6-13(14)17(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19)
InChIKeyJQOFVLABOVUMHZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.31
Rot. Bonds4

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

3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid (PubChem CID 82768863) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
PubChem CID82768863
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid
SMILESCCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H20N2O4/c1-2-11-4-3-8-16(9-7-11)14-10-12(15(18)19)5-6-13(14)17(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19)
InChIKeyJQOFVLABOVUMHZ-UHFFFAOYSA-N
XLogP3.31
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.31
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'}

Analyze 3-(4-ethylazepan-1-yl)-4-nitrobenzoic 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

3-(3-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784571
3-[3-(methylaminomethyl)piperidin-1-yl]-4-nitrobenzoic acid
CID 82770518
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
4-ethyl-1-(3-iodo-4-nitrophenyl)azepane
CID 106494505
3-(4-aminopiperidin-1-yl)-N-ethyl-4-nitrobenzamide
CID 82990100
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
3-(3-aminopiperidin-1-yl)-N-methyl-4-nitrobenzamide
CID 82988740
3-[3-(aminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82994983
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid?
The IUPAC name of 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid (CID 82768863) is 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid is CCC1CCCN(c2cc(C(=O)O)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid?
The InChIKey is JQOFVLABOVUMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-11-4-3-8-16(9-7-11)14-10-12(15(18)19)5-6-13(14)17(20)21/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19).
What are the key properties of 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid?
3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylazepan-1-yl)-4-nitrobenzoic acid is sourced from PubChem (CID 82768863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).