1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene

C11H13ClN2O4 — CID 135006088

IUPAC1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene
SMILESCC[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)10(7-13(15)16)8-3-5-9(12)6-4-8/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1
InChIKeyPFSCIFWPJPHRTP-WDEREUQCSA-N
MW272.69 g/mol
LogP2.76
Rot. Bonds6

About 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene

1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene (PubChem CID 135006088) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene
PubChem CID135006088
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene
SMILESCC[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)10(7-13(15)16)8-3-5-9(12)6-4-8/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1
InChIKeyPFSCIFWPJPHRTP-WDEREUQCSA-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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene (CID 135006088) is 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene is CC[C@H]([C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1)[N+](=O)[O-].
What is the InChIKey of 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene?
The InChIKey is PFSCIFWPJPHRTP-WDEREUQCSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-2-11(14(17)18)10(7-13(15)16)8-3-5-9(12)6-4-8/h3-6,10-11H,2,7H2,1H3/t10-,11+/m0/s1.
What are the key properties of 1-chloro-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene?
1-chloro-4-[(2R,3R)-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-4-[(2R,3R)-1,3-dinitropentan-2-yl]benzene is sourced from PubChem (CID 135006088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).