2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid

C15H20N2O4 — CID 115932471

IUPAC2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
SMILESCCC1CCC(Nc2c(C(=O)O)cccc2[N+](=O)[O-])C1C
InChIInChI=1S/C15H20N2O4/c1-3-10-7-8-12(9(10)2)16-14-11(15(18)19)5-4-6-13(14)17(20)21/h4-6,9-10,12,16H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyIAWZQVUEQOQDBO-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.53
Rot. Bonds5

About 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid

2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid (PubChem CID 115932471) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
PubChem CID115932471
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid
SMILESCCC1CCC(Nc2c(C(=O)O)cccc2[N+](=O)[O-])C1C
InChIInChI=1S/C15H20N2O4/c1-3-10-7-8-12(9(10)2)16-14-11(15(18)19)5-4-6-13(14)17(20)21/h4-6,9-10,12,16H,3,7-8H2,1-2H3,(H,18,19)
InChIKeyIAWZQVUEQOQDBO-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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-nitro-2-[(2-propylcyclopropyl)amino]benzoic acid
CID 114111177
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906
6-[(3-ethyl-2-methylcyclopentyl)amino]pyridazine-3-carboxylic acid
CID 64923554
3-nitro-2-(octylamino)benzoic acid
CID 115932549
3-N-(3-ethyl-2-methylcyclopentyl)-2-nitrobenzene-1,3-diamine
CID 80841593
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
N-(3-ethyl-2-methylcyclopentyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079965
3-[(3-ethyl-2-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114288751
2-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
ethyl 3-nitro-2-[[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]amino]benzoate
CID 141172781
N-(3-ethyl-2-methylcyclopentyl)-5-methyl-4-nitropyridin-2-amine
CID 83269056
2-[(2,3-dimethylcyclopentyl)amino]-3-fluorobenzoic acid
CID 64920642

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid (CID 115932471) is 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid is CCC1CCC(Nc2c(C(=O)O)cccc2[N+](=O)[O-])C1C.
What is the InChIKey of 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid?
The InChIKey is IAWZQVUEQOQDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-3-10-7-8-12(9(10)2)16-14-11(15(18)19)5-4-6-13(14)17(20)21/h4-6,9-10,12,16H,3,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid?
2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid has a molecular weight of 292.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-methylcyclopentyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).