N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride

C9H8Cl3NO2 — CID 115194701

IUPACN-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride
SMILESCOc1ccc(CNC(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3NO2/c1-15-6-3-2-5(4-13-9(12)14)7(10)8(6)11/h2-3H,4H2,1H3,(H,13,14)
InChIKeyYIQIKPVEDBTTEI-UHFFFAOYSA-N
MW268.53 g/mol
LogP3.45
Rot. Bonds3

About N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride

N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride (PubChem CID 115194701) has the molecular formula C9H8Cl3NO2 and a molecular weight of 268.53 g/mol. Its IUPAC name is N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride
PubChem CID115194701
Molecular FormulaC9H8Cl3NO2
Molecular Weight268.53 g/mol
Exact Mass266.96
IUPAC NameN-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride
SMILESCOc1ccc(CNC(=O)Cl)c(Cl)c1Cl
InChIInChI=1S/C9H8Cl3NO2/c1-15-6-3-2-5(4-13-9(12)14)7(10)8(6)11/h2-3H,4H2,1H3,(H,13,14)
InChIKeyYIQIKPVEDBTTEI-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dichloro-4-methoxyphenyl)methylcarbamic acid
CID 115170906
N-[(2,3-dichloro-4-methoxyphenyl)methyl]-2-oxoacetamide
CID 115166291
N-[(2,3-dichloro-4-methoxyphenyl)methyl]ethanamine
CID 82551134
N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194650
N-[(2,5-dimethoxy-4-methylphenyl)methyl]carbamoyl chloride
CID 115194658
N-[(2,3-dichloro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 115191205
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]propanamide
CID 63627273
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
1-(2,3-dichloro-4-methoxyphenyl)-3-methylurea
CID 115168935
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
N-[(2-chlorophenyl)methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 9079447

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride?
The IUPAC name of N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride (CID 115194701) is N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride is COc1ccc(CNC(=O)Cl)c(Cl)c1Cl.
What is the InChIKey of N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride?
The InChIKey is YIQIKPVEDBTTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3NO2/c1-15-6-3-2-5(4-13-9(12)14)7(10)8(6)11/h2-3H,4H2,1H3,(H,13,14).
What are the key properties of N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride?
N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride has a molecular weight of 268.53 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).