3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene

C15H14ClNO3 — CID 10637344

IUPAC3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene
SMILESCc1cc([N+](=O)[O-])c(OCc2ccccc2)c(Cl)c1C
InChIInChI=1S/C15H14ClNO3/c1-10-8-13(17(18)19)15(14(16)11(10)2)20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyDSCIPLAUYWIOPU-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.44
Rot. Bonds4

About 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene

3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene (PubChem CID 10637344) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene.

Molecular Properties

Compound Name3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene
PubChem CID10637344
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene
SMILESCc1cc([N+](=O)[O-])c(OCc2ccccc2)c(Cl)c1C
InChIInChI=1S/C15H14ClNO3/c1-10-8-13(17(18)19)15(14(16)11(10)2)20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyDSCIPLAUYWIOPU-UHFFFAOYSA-N
XLogP4.44
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene?
The IUPAC name of 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene (CID 10637344) is 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene.
What is the SMILES notation for 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene?
The canonical SMILES for 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene is Cc1cc([N+](=O)[O-])c(OCc2ccccc2)c(Cl)c1C.
What is the InChIKey of 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene?
The InChIKey is DSCIPLAUYWIOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-10-8-13(17(18)19)15(14(16)11(10)2)20-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene?
3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene has a molecular weight of 291.73 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-dimethyl-5-nitro-4-phenylmethoxybenzene is sourced from PubChem (CID 10637344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).