1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene

C14H12ClNO2 — CID 134948504

IUPAC1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene
SMILESO=[N+]([O-])C[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2/c15-13-8-6-12(7-9-13)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyQKOIJHPIFXIYEK-AWEZNQCLSA-N
MW261.71 g/mol
LogP3.75
Rot. Bonds4

About 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene

1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene (PubChem CID 134948504) has the molecular formula C14H12ClNO2 and a molecular weight of 261.71 g/mol. Its IUPAC name is 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene
PubChem CID134948504
Molecular FormulaC14H12ClNO2
Molecular Weight261.71 g/mol
Exact Mass261.06
IUPAC Name1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene
SMILESO=[N+]([O-])C[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO2/c15-13-8-6-12(7-9-13)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1
InChIKeyQKOIJHPIFXIYEK-AWEZNQCLSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.71
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S)-2-nitro-1-phenylethyl]benzene?
The IUPAC name of 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene (CID 134948504) is 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene.
What is the SMILES notation for 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene?
The canonical SMILES for 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene is O=[N+]([O-])C[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene?
The InChIKey is QKOIJHPIFXIYEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12ClNO2/c15-13-8-6-12(7-9-13)14(10-16(17)18)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1.
What are the key properties of 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene?
1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene has a molecular weight of 261.71 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(1S)-2-nitro-1-phenylethyl]benzene is sourced from PubChem (CID 134948504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).