N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide

C11H11ClN2O2 — CID 115172175

IUPACN-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide
SMILESCCOc1ccc(CNC(=O)C#N)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-2-16-10-4-3-8(5-9(10)12)7-14-11(15)6-13/h3-5H,2,7H2,1H3,(H,14,15)
InChIKeyHLNKFFPUYKWVGH-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.88
Rot. Bonds4

About N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide

N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide (PubChem CID 115172175) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide
PubChem CID115172175
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC NameN-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide
SMILESCCOc1ccc(CNC(=O)C#N)cc1Cl
InChIInChI=1S/C11H11ClN2O2/c1-2-16-10-4-3-8(5-9(10)12)7-14-11(15)6-13/h3-5H,2,7H2,1H3,(H,14,15)
InChIKeyHLNKFFPUYKWVGH-UHFFFAOYSA-N
XLogP1.88
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-ethoxyphenyl)methyl]carbamoyl chloride
CID 115194640
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-hydroxyacetamide
CID 115139828
N-(3-chloro-4-ethoxyphenyl)-1-cyanoformamide
CID 115171854
3-amino-N-[(3-chloro-4-ethoxyphenyl)methyl]propanamide
CID 98784594
N-[(3-chloro-4-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 110782051
4-[(3-chloro-4-ethoxyphenyl)methylamino]butanoic acid
CID 102536590
2-(2,4-dichlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]acetamide
CID 99993644
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-cyano-N-methylacetamide
CID 115173178
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide?
The IUPAC name of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide (CID 115172175) is N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide?
The canonical SMILES for N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide is CCOc1ccc(CNC(=O)C#N)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide?
The InChIKey is HLNKFFPUYKWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-2-16-10-4-3-8(5-9(10)12)7-14-11(15)6-13/h3-5H,2,7H2,1H3,(H,14,15).
What are the key properties of N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide?
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide has a molecular weight of 238.67 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxyphenyl)methyl]-1-cyanoformamide is sourced from PubChem (CID 115172175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).