N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride

C15H13Cl2NO — CID 141235863

IUPACN-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride
SMILESCc1ccccc1-c1ccccc1N(CCl)C(=O)Cl
InChIInChI=1S/C15H13Cl2NO/c1-11-6-2-3-7-12(11)13-8-4-5-9-14(13)18(10-16)15(17)19/h2-9H,10H2,1H3
InChIKeyQYBKTHAOUGWYFO-UHFFFAOYSA-N
MW294.18 g/mol
LogP5.02
Rot. Bonds3

About N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride

N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride (PubChem CID 141235863) has the molecular formula C15H13Cl2NO and a molecular weight of 294.18 g/mol. Its IUPAC name is N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride.

Molecular Properties

Compound NameN-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride
PubChem CID141235863
Molecular FormulaC15H13Cl2NO
Molecular Weight294.18 g/mol
Exact Mass293.04
IUPAC NameN-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride
SMILESCc1ccccc1-c1ccccc1N(CCl)C(=O)Cl
InChIInChI=1S/C15H13Cl2NO/c1-11-6-2-3-7-12(11)13-8-4-5-9-14(13)18(10-16)15(17)19/h2-9H,10H2,1H3
InChIKeyQYBKTHAOUGWYFO-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.18
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride?
The IUPAC name of N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride (CID 141235863) is N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride.
What is the SMILES notation for N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride?
The canonical SMILES for N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride is Cc1ccccc1-c1ccccc1N(CCl)C(=O)Cl.
What is the InChIKey of N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride?
The InChIKey is QYBKTHAOUGWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO/c1-11-6-2-3-7-12(11)13-8-4-5-9-14(13)18(10-16)15(17)19/h2-9H,10H2,1H3.
What are the key properties of N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride?
N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride has a molecular weight of 294.18 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-N-[2-(2-methylphenyl)phenyl]carbamoyl chloride is sourced from PubChem (CID 141235863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).