[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate

C14H16Cl2N2O4 — CID 173340151

IUPAC[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H](Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16Cl2N2O4/c1-8(19)22-7-9-2-3-10(4-9)17-13-5-11(15)12(16)6-14(13)18(20)21/h5-6,9-10,17H,2-4,7H2,1H3/t9-,10-/m1/s1
InChIKeyHZNPWYLLFUHQFY-NXEZZACHSA-N
MW347.20 g/mol
LogP4.05
Rot. Bonds5

About [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate

[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate (PubChem CID 173340151) has the molecular formula C14H16Cl2N2O4 and a molecular weight of 347.20 g/mol. Its IUPAC name is [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate
PubChem CID173340151
Molecular FormulaC14H16Cl2N2O4
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC Name[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@@H](Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16Cl2N2O4/c1-8(19)22-7-9-2-3-10(4-9)17-13-5-11(15)12(16)6-14(13)18(20)21/h5-6,9-10,17H,2-4,7H2,1H3/t9-,10-/m1/s1
InChIKeyHZNPWYLLFUHQFY-NXEZZACHSA-N
XLogP4.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 67635057
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152
(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 86748571
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
5-chloro-N-(3-ethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555954
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980
3-N-(6-nitro-1,3-benzodioxol-5-yl)cyclopentane-1,3-diamine
CID 79462948
3-[(4-ethylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82768997
methyl 2-chloro-5-nitro-4-[(2-phenyloxan-4-yl)amino]benzoate
CID 133474056

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate?
The IUPAC name of [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate (CID 173340151) is [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate?
The canonical SMILES for [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate is CC(=O)OC[C@@H]1CC[C@@H](Nc2cc(Cl)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate?
The InChIKey is HZNPWYLLFUHQFY-NXEZZACHSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4/c1-8(19)22-7-9-2-3-10(4-9)17-13-5-11(15)12(16)6-14(13)18(20)21/h5-6,9-10,17H,2-4,7H2,1H3/t9-,10-/m1/s1.
What are the key properties of [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate?
[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate has a molecular weight of 347.20 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate is sourced from PubChem (CID 173340151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).