2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid

C15H20N2O4 — CID 64700603

IUPAC2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
SMILESCc1ccc(NC2(CC(=O)O)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-5-6-12(13(9-11)17(20)21)16-15(10-14(18)19)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyCWKGCHNHTNUKSU-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.49
Rot. Bonds5

About 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid

2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid (PubChem CID 64700603) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
PubChem CID64700603
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid
SMILESCc1ccc(NC2(CC(=O)O)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20N2O4/c1-11-5-6-12(13(9-11)17(20)21)16-15(10-14(18)19)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,18,19)
InChIKeyCWKGCHNHTNUKSU-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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

1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
2-[1-(5-chloro-2-methyl-4-nitroanilino)cyclopentyl]acetic acid
CID 115555425
2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
2-[1-(2-fluoro-4-nitroanilino)cyclopentyl]acetic acid
CID 64700773
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
2-(1-aminocyclobutyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 79851993
2-[1-(3-methoxy-4-nitroanilino)cyclopentyl]acetic acid
CID 64700769
3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 107425287
2-[1-[(2,4-dimethylphenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64699643
N-(1-ethylcyclohexyl)-2-nitroaniline
CID 171544439
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281
2-[1-[(4-methylbenzoyl)amino]cyclohexyl]acetic acid
CID 64671347

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid (CID 64700603) is 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid is Cc1ccc(NC2(CC(=O)O)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid?
The InChIKey is CWKGCHNHTNUKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-11-5-6-12(13(9-11)17(20)21)16-15(10-14(18)19)7-3-2-4-8-15/h5-6,9,16H,2-4,7-8,10H2,1H3,(H,18,19).
What are the key properties of 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid?
2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid has a molecular weight of 292.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methyl-2-nitroanilino)cyclohexyl]acetic acid is sourced from PubChem (CID 64700603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).