cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid

C13H15ClN2O4 — CID 106322001

IUPACcis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H15ClN2O4/c1-7-4-12(16(19)20)10(14)6-11(7)15-9-3-2-8(5-9)13(17)18/h4,6,8-9,15H,2-3,5H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyRGVXWBFSRTYNGS-BDAKNGLRSA-N
MW298.73 g/mol
LogP3.22
Rot. Bonds4

About cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 106322001) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID106322001
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Namecis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H15ClN2O4/c1-7-4-12(16(19)20)10(14)6-11(7)15-9-3-2-8(5-9)13(17)18/h4,6,8-9,15H,2-3,5H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKeyRGVXWBFSRTYNGS-BDAKNGLRSA-N
XLogP3.22
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.22
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

4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
N-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
3-(5-chloro-2-methyl-4-nitroanilino)-N-cyclopropylpropanamide
CID 115555993
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
5-chloro-N-(2-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555784
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid (CID 106322001) is cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid is Cc1cc([N+](=O)[O-])c(Cl)cc1N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is RGVXWBFSRTYNGS-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c1-7-4-12(16(19)20)10(14)6-11(7)15-9-3-2-8(5-9)13(17)18/h4,6,8-9,15H,2-3,5H2,1H3,(H,17,18)/t8-,9+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 298.73 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106322001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).