N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide

C10H9ClN2O — CID 145167066

IUPACN-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide
SMILESCN(C=O)Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H9ClN2O/c1-13(7-14)6-8-2-3-9(5-12)10(11)4-8/h2-4,7H,6H2,1H3
InChIKeyCROXJGVLECFOII-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.80
Rot. Bonds3

About N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide

N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide (PubChem CID 145167066) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide
PubChem CID145167066
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC NameN-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide
SMILESCN(C=O)Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C10H9ClN2O/c1-13(7-14)6-8-2-3-9(5-12)10(11)4-8/h2-4,7H,6H2,1H3
InChIKeyCROXJGVLECFOII-UHFFFAOYSA-N
XLogP1.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
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5-[(3,4-dichlorophenyl)methyl-methylamino]-2-nitrobenzonitrile
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2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide?
The IUPAC name of N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide (CID 145167066) is N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide.
What is the SMILES notation for N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide?
The canonical SMILES for N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide is CN(C=O)Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide?
The InChIKey is CROXJGVLECFOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-13(7-14)6-8-2-3-9(5-12)10(11)4-8/h2-4,7H,6H2,1H3.
What are the key properties of N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide?
N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide has a molecular weight of 208.65 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-cyanophenyl)methyl]-N-methylformamide is sourced from PubChem (CID 145167066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).