3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid

C15H20N2O4 — CID 82769878

IUPAC3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
SMILESCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C15H20N2O4/c1-16(12-6-4-2-3-5-7-12)14-10-11(15(18)19)8-9-13(14)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)
InChIKeyBBXCIFHMBLIZGA-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.45
Rot. Bonds4

About 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid

3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid (PubChem CID 82769878) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
PubChem CID82769878
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
SMILESCN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C15H20N2O4/c1-16(12-6-4-2-3-5-7-12)14-10-11(15(18)19)8-9-13(14)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19)
InChIKeyBBXCIFHMBLIZGA-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
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

3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
1-[4-[cycloheptyl(methyl)amino]-3-nitrophenyl]ethanone
CID 43614140
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
3-amino-4-[cyclohexyl(methyl)amino]benzoic acid
CID 54888169
3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
CID 82769152
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
3-[cyclopropyl(2-methoxyethyl)amino]-4-nitrobenzoic acid
CID 82784726
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid (CID 82769878) is 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid is CN(c1cc(C(=O)O)ccc1[N+](=O)[O-])C1CCCCCC1.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid?
The InChIKey is BBXCIFHMBLIZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16(12-6-4-2-3-5-7-12)14-10-11(15(18)19)8-9-13(14)17(20)21/h8-10,12H,2-7H2,1H3,(H,18,19).
What are the key properties of 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid?
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82769878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).