1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene

C15H14ClNO2 — CID 102039357

IUPAC1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene
SMILESO=[N+]([O-])CC(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2/c16-15-8-6-13(7-9-15)14(11-17(18)19)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2
InChIKeyKGFKFOJZPJSKBN-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.94
Rot. Bonds5

About 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene

1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene (PubChem CID 102039357) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene
PubChem CID102039357
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene
SMILESO=[N+]([O-])CC(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNO2/c16-15-8-6-13(7-9-15)14(11-17(18)19)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2
InChIKeyKGFKFOJZPJSKBN-UHFFFAOYSA-N
XLogP3.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.94
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-(1-nitro-3-phenylpropan-2-yl)benzene?
The IUPAC name of 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene (CID 102039357) is 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene?
The canonical SMILES for 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene is O=[N+]([O-])CC(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene?
The InChIKey is KGFKFOJZPJSKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-15-8-6-13(7-9-15)14(11-17(18)19)10-12-4-2-1-3-5-12/h1-9,14H,10-11H2.
What are the key properties of 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene?
1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene has a molecular weight of 275.74 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-nitro-3-phenylpropan-2-yl)benzene is sourced from PubChem (CID 102039357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).