2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid

C15H20N2O4 — CID 103237709

IUPAC2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
SMILESCC1CCCC(NCc2cccc([N+](=O)[O-])c2C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-10-4-2-6-12(8-10)16-9-11-5-3-7-13(17(20)21)14(11)15(18)19/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3,(H,18,19)
InChIKeyXZCIOUISATYPKD-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.96
Rot. Bonds5

About 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid

2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid (PubChem CID 103237709) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
PubChem CID103237709
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid
SMILESCC1CCCC(NCc2cccc([N+](=O)[O-])c2C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-10-4-2-6-12(8-10)16-9-11-5-3-7-13(17(20)21)14(11)15(18)19/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3,(H,18,19)
InChIKeyXZCIOUISATYPKD-UHFFFAOYSA-N
XLogP2.96
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
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-methyl-N-[(2-nitrophenyl)methyl]cyclohexan-1-amine
CID 43317674
2-nitro-6-[(oxan-4-ylamino)methyl]benzoic acid
CID 103239330
2-nitro-6-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251627
2-nitro-6-[(thiolan-3-ylamino)methyl]benzoic acid
CID 103269002
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
N-[(2-bromo-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114048779
2-[(3-methylpiperidin-1-yl)methyl]-6-nitrobenzoic acid
CID 104825845
2-[(cyclopropylmethylamino)methyl]-6-nitrobenzoic acid
CID 103231161
2-[[(1-methylcyclopentyl)amino]methyl]-6-nitrobenzoic acid
CID 103243399
methyl 2-[2-[[(3-methylcyclohexyl)amino]methyl]phenyl]acetate
CID 115461590
2-chloro-6-[[(3-methylcyclohexyl)amino]methyl]phenol
CID 112554031
3-methyl-N-(naphthalen-1-ylmethyl)cyclohexan-1-amine
CID 43317418

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid (CID 103237709) is 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid is CC1CCCC(NCc2cccc([N+](=O)[O-])c2C(=O)O)C1.
What is the InChIKey of 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid?
The InChIKey is XZCIOUISATYPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-4-2-6-12(8-10)16-9-11-5-3-7-13(17(20)21)14(11)15(18)19/h3,5,7,10,12,16H,2,4,6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid?
2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylcyclohexyl)amino]methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 103237709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).