3-(2-cyclohexylethylamino)-4-nitrobenzoic acid

C15H20N2O4 — CID 82770375

IUPAC3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCC2CCCCC2)c1
InChIInChI=1S/C15H20N2O4/c18-15(19)12-6-7-14(17(20)21)13(10-12)16-9-8-11-4-2-1-3-5-11/h6-7,10-11,16H,1-5,8-9H2,(H,18,19)
InChIKeyMSQNGVJBRYMNCB-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.68
Rot. Bonds6

About 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid

3-(2-cyclohexylethylamino)-4-nitrobenzoic acid (PubChem CID 82770375) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
PubChem CID82770375
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-(2-cyclohexylethylamino)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCCC2CCCCC2)c1
InChIInChI=1S/C15H20N2O4/c18-15(19)12-6-7-14(17(20)21)13(10-12)16-9-8-11-4-2-1-3-5-11/h6-7,10-11,16H,1-5,8-9H2,(H,18,19)
InChIKeyMSQNGVJBRYMNCB-UHFFFAOYSA-N
XLogP3.68
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.68
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-(2-cyclopentylethylamino)-4-nitrobenzoic acid
CID 82784160
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-amino-4-(2-cyclohexylethylamino)benzoic acid
CID 54887730
N-(2-cyclopentylethyl)-5-methoxy-2-nitroaniline
CID 79034338
5-(2-cyclopentylethylamino)-2-nitrobenzoic acid
CID 60731970
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
5-chloro-N-(3-cyclopentylpropyl)-2-nitroaniline
CID 106012727
N-(2-cyclohexylethyl)-2,4-dimethyl-5-nitroaniline
CID 104757559
4-nitro-3-(3-sulfamoylpropylamino)benzoic acid
CID 82783956

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid?
The IUPAC name of 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid (CID 82770375) is 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCCC2CCCCC2)c1.
What is the InChIKey of 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid?
The InChIKey is MSQNGVJBRYMNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-15(19)12-6-7-14(17(20)21)13(10-12)16-9-8-11-4-2-1-3-5-11/h6-7,10-11,16H,1-5,8-9H2,(H,18,19).
What are the key properties of 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid?
3-(2-cyclohexylethylamino)-4-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethylamino)-4-nitrobenzoic acid is sourced from PubChem (CID 82770375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).