N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride

C10H11Cl2NO2 — CID 115194640

IUPACN-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
SMILESCCOc1ccc(CNC(=O)Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NO2/c1-2-15-9-4-3-7(5-8(9)11)6-13-10(12)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyVFQBXZIJPGFGKD-UHFFFAOYSA-N
MW248.11 g/mol
LogP3.19
Rot. Bonds4

About N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride

N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride (PubChem CID 115194640) has the molecular formula C10H11Cl2NO2 and a molecular weight of 248.11 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
PubChem CID115194640
Molecular FormulaC10H11Cl2NO2
Molecular Weight248.11 g/mol
Exact Mass247.02
IUPAC NameN-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
SMILESCCOc1ccc(CNC(=O)Cl)cc1Cl
InChIInChI=1S/C10H11Cl2NO2/c1-2-15-9-4-3-7(5-8(9)11)6-13-10(12)14/h3-5H,2,6H2,1H3,(H,13,14)
InChIKeyVFQBXZIJPGFGKD-UHFFFAOYSA-N
XLogP3.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.11
LogP ≤ 53.19
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

N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide
CID 115172175
3-amino-N-[(3-chloro-4-ethoxyphenyl)methyl]propanamide
CID 98784594
2-(2,4-dichlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 99993644
N-[(3-chloro-4-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110782051
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-(2-aminoethyl)-2-(3-chloro-4-ethoxyphenyl)acetamide
CID 95464919
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-(hydroxymethyl)azetidine-1-carboxamide
CID 146106391
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 17158567
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride?
The IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride (CID 115194640) is N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride?
The canonical SMILES for N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride is CCOc1ccc(CNC(=O)Cl)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride?
The InChIKey is VFQBXZIJPGFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2NO2/c1-2-15-9-4-3-7(5-8(9)11)6-13-10(12)14/h3-5H,2,6H2,1H3,(H,13,14).
What are the key properties of N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride?
N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride has a molecular weight of 248.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride is sourced from PubChem (CID 115194640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).