1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene

C11H13ClN2O4 — CID 15940431

IUPAC1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
SMILESCC[C@@H]([C@H](C[N+](=O)[O-])c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)9(7-13(15)16)8-5-3-4-6-10(8)12/h3-6,9,11H,2,7H2,1H3/t9-,11+/m1/s1
InChIKeyIAFOIULYJHSMEZ-KOLCDFICSA-N
MW272.69 g/mol
LogP2.76
Rot. Bonds6

About 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene

1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene (PubChem CID 15940431) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
PubChem CID15940431
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene
SMILESCC[C@@H]([C@H](C[N+](=O)[O-])c1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)9(7-13(15)16)8-5-3-4-6-10(8)12/h3-6,9,11H,2,7H2,1H3/t9-,11+/m1/s1
InChIKeyIAFOIULYJHSMEZ-KOLCDFICSA-N
XLogP2.76
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.76
H-Bond Donors ≤ 50
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

(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
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CID 132524338
(3R)-3-(2-chlorophenyl)-4-nitrobutanoic acid
CID 94688236
(2S,3S)-2-(2-chlorophenyl)-3-(4-fluorophenyl)-4-nitrobutanal
CID 124677145
1-chloro-2-[(1S)-1-phenylpropyl]benzene
CID 126732807
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine
CID 15031
2-[(2S)-1-nitrobutan-2-yl]phenol
CID 100982834
2-[1-(2-chlorophenyl)-2-nitroethyl]sulfanylethanamine;hydrochloride
CID 23724975
2-(2-chlorophenyl)butanoate
CID 22456439
4-[(1R)-1-(2-chlorophenyl)-2-nitroethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 992969
1-chloro-2-(1-diphenoxyphosphoryl-2-nitroethyl)benzene
CID 135034745

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene?
The IUPAC name of 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene (CID 15940431) is 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene.
What is the SMILES notation for 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene?
The canonical SMILES for 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene is CC[C@@H]([C@H](C[N+](=O)[O-])c1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene?
The InChIKey is IAFOIULYJHSMEZ-KOLCDFICSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)9(7-13(15)16)8-5-3-4-6-10(8)12/h3-6,9,11H,2,7H2,1H3/t9-,11+/m1/s1.
What are the key properties of 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene?
1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene has a molecular weight of 272.69 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2S,3S)-1,3-dinitropentan-2-yl]benzene is sourced from PubChem (CID 15940431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).