1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene

C16H16ClNO2 — CID 102039359

IUPAC1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(Cc2ccc(Cl)cc2)C[N+](=O)[O-])cc1
InChIInChI=1S/C16H16ClNO2/c1-12-2-6-14(7-3-12)15(11-18(19)20)10-13-4-8-16(17)9-5-13/h2-9,15H,10-11H2,1H3
InChIKeyHBFWSISHZNWTKO-UHFFFAOYSA-N
MW289.76 g/mol
LogP4.25
Rot. Bonds5

About 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene

1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene (PubChem CID 102039359) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene
PubChem CID102039359
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene
SMILESCc1ccc(C(Cc2ccc(Cl)cc2)C[N+](=O)[O-])cc1
InChIInChI=1S/C16H16ClNO2/c1-12-2-6-14(7-3-12)15(11-18(19)20)10-13-4-8-16(17)9-5-13/h2-9,15H,10-11H2,1H3
InChIKeyHBFWSISHZNWTKO-UHFFFAOYSA-N
XLogP4.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 54.25
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-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene (CID 102039359) is 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene is Cc1ccc(C(Cc2ccc(Cl)cc2)C[N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene?
The InChIKey is HBFWSISHZNWTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-12-2-6-14(7-3-12)15(11-18(19)20)10-13-4-8-16(17)9-5-13/h2-9,15H,10-11H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene?
1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene has a molecular weight of 289.76 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-nitropropan-2-yl]-4-methylbenzene is sourced from PubChem (CID 102039359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).