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

C11H12Cl2N2O4 — CID 67635057

IUPACtrans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NC1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H12Cl2N2O4/c12-6-3-8(9(15(18)19)4-7(6)13)14-5-1-10(16)11(17)2-5/h3-5,10-11,14,16-17H,1-2H2/t10-,11-/m0/s1
InChIKeyMXULOHNMYVKUNX-QWRGUYRKSA-N
MW307.13 g/mol
LogP2.20
Rot. Bonds3

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

trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol (PubChem CID 67635057) has the molecular formula C11H12Cl2N2O4 and a molecular weight of 307.13 g/mol. Its IUPAC name is trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol.

Molecular Properties

Compound Nametrans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
PubChem CID67635057
Molecular FormulaC11H12Cl2N2O4
Molecular Weight307.13 g/mol
Exact Mass306.02
IUPAC Nametrans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
SMILESO=[N+]([O-])c1cc(Cl)c(Cl)cc1NC1C[C@H](O)[C@@H](O)C1
InChIInChI=1S/C11H12Cl2N2O4/c12-6-3-8(9(15(18)19)4-7(6)13)14-5-1-10(16)11(17)2-5/h3-5,10-11,14,16-17H,1-2H2/t10-,11-/m0/s1
InChIKeyMXULOHNMYVKUNX-QWRGUYRKSA-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

(1S,2R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 86748571
[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate
CID 173340151
5-chloro-2-methyl-4-nitro-N-(3-propan-2-ylcyclobutyl)aniline
CID 103562331
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 66076782
(4,5-dichloro-2-nitrophenyl)hydrazine;hydrochloride
CID 141488652
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
CID 70315784
4,5-dichloro-N-methyl-2-nitroaniline;methanamine
CID 159967035
N-(4-chloro-2-nitrophenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65470702
1-N',3-N'-bis(4,5-dichloro-2-nitroanilino)propanediimidamide
CID 43834847

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
The IUPAC name of trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol (CID 67635057) is trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol.
What is the SMILES notation for trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
The canonical SMILES for trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol is O=[N+]([O-])c1cc(Cl)c(Cl)cc1NC1C[C@H](O)[C@@H](O)C1.
What is the InChIKey of trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
The InChIKey is MXULOHNMYVKUNX-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H12Cl2N2O4/c12-6-3-8(9(15(18)19)4-7(6)13)14-5-1-10(16)11(17)2-5/h3-5,10-11,14,16-17H,1-2H2/t10-,11-/m0/s1.
What are the key properties of trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol?
trans-(1S,2S)-4-(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 trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol is sourced from PubChem (CID 67635057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).