3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid

C15H20N2O4 — CID 115542201

IUPAC3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
SMILESCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C15H20N2O4/c1-16(11-7-4-2-3-5-8-11)13-10-6-9-12(15(18)19)14(13)17(20)21/h6,9-11H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyRZNNFFCMSBXGSP-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.45
Rot. Bonds4

About 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid

3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid (PubChem CID 115542201) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
PubChem CID115542201
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
SMILESCN(c1cccc(C(=O)O)c1[N+](=O)[O-])C1CCCCCC1
InChIInChI=1S/C15H20N2O4/c1-16(11-7-4-2-3-5-8-11)13-10-6-9-12(15(18)19)14(13)17(20)21/h6,9-11H,2-5,7-8H2,1H3,(H,18,19)
InChIKeyRZNNFFCMSBXGSP-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

2-amino-3-[cyclohexyl(methyl)amino]benzoic acid
CID 113332437
3-N-cyclohexyl-1-N,3-N-dimethyl-2-nitrobenzene-1,3-diamine
CID 80762054
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
1-[2-[cyclohexyl(methyl)amino]phenyl]ethanone
CID 43176964
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
3-N-cyclopentyl-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80775484
5-[cyclopentyl(methyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699642
3-[ethyl(piperidin-4-yl)amino]-2-nitrobenzoic acid
CID 115542232
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
2-chloro-6-[cycloheptyl(methyl)amino]benzoic acid
CID 43614200

Frequently Asked Questions

What is the IUPAC name of 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid (CID 115542201) is 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid is CN(c1cccc(C(=O)O)c1[N+](=O)[O-])C1CCCCCC1.
What is the InChIKey of 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid?
The InChIKey is RZNNFFCMSBXGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-16(11-7-4-2-3-5-8-11)13-10-6-9-12(15(18)19)14(13)17(20)21/h6,9-11H,2-5,7-8H2,1H3,(H,18,19).
What are the key properties of 3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid?
3-[cycloheptyl(methyl)amino]-2-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]-2-nitrobenzoic acid is sourced from PubChem (CID 115542201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).