(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol

C11H12Cl2N2O4 — CID 86748571

IUPAC(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1N[C@@H]1CC[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12Cl2N2O4/c12-5-3-8(9(15(18)19)4-6(5)13)14-7-1-2-10(16)11(7)17/h3-4,7,10-11,14,16-17H,1-2H2/t7-,10+,11-/m1/s1
InChIKeyCKUIMFKJIHRRDK-PPKCKEKNSA-N
MW307.13 g/mol
LogP2.20
Rot. Bonds3

About (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol

(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol (PubChem CID 86748571) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
PubChem CID86748571
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Name(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1N[C@@H]1CC[C@H](O)[C@@H]1O
InChIInChI=1S/C11H12Cl2N2O4/c12-5-3-8(9(15(18)19)4-6(5)13)14-7-1-2-10(16)11(7)17/h3-4,7,10-11,14,16-17H,1-2H2/t7-,10+,11-/m1/s1
InChIKeyCKUIMFKJIHRRDK-PPKCKEKNSA-N
XLogP2.20
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.13
LogP ≤ 52.20
H-Bond Donors ≤ 53
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
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
CID 141488652
N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
CID 70315784
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
4,5-dichloro-N-[(2-methylcyclopentyl)methyl]-2-nitroaniline
CID 107419088
[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate
CID 173340151
2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
CID 133365751
2-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]cyclopentyl]ethanol
CID 133496347
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
4,5-dichloro-2-nitro-N-(2-pyrrolidin-2-ylethyl)aniline
CID 114794343
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol (CID 86748571) is (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol is O=[N+]([O-])c1cc(Cl)c(Cl)cc1N[C@@H]1CC[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
The InChIKey is CKUIMFKJIHRRDK-PPKCKEKNSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c12-5-3-8(9(15(18)19)4-6(5)13)14-7-1-2-10(16)11(7)17/h3-4,7,10-11,14,16-17H,1-2H2/t7-,10+,11-/m1/s1.
What are the key properties of (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol has a molecular weight of 307.13 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol is sourced from PubChem (CID 86748571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).