2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile

C16H13ClN2O — CID 58437584

IUPAC2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile
SMILESCc1ccc(/N=C/c2ccc(Cl)cc2)c(OCC#N)c1
InChIInChI=1S/C16H13ClN2O/c1-12-2-7-15(16(10-12)20-9-8-18)19-11-13-3-5-14(17)6-4-13/h2-7,10-11H,9H2,1H3/b19-11+
InChIKeyRHVKQFZZAKQURU-YBFXNURJSA-N
MW284.75 g/mol
LogP4.30
Rot. Bonds4

About 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile

2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile (PubChem CID 58437584) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile
PubChem CID58437584
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile
SMILESCc1ccc(/N=C/c2ccc(Cl)cc2)c(OCC#N)c1
InChIInChI=1S/C16H13ClN2O/c1-12-2-7-15(16(10-12)20-9-8-18)19-11-13-3-5-14(17)6-4-13/h2-7,10-11H,9H2,1H3/b19-11+
InChIKeyRHVKQFZZAKQURU-YBFXNURJSA-N
XLogP4.30
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-Chlorobenzylidene)-P-phenetidine
CID 525682
N-(4-Chlorobenzylidene)-para-anisidine
CID 284100
N-(4-Chlorobenzylidene)-O-anisidine
CID 4078586
N-(4-Chlorobenzylidene)-4-phenoxyaniline
CID 913593
7-Chlorodibenzo(b,f)(1,4)oxazepine
CID 325268
N-(2,4-Dichlorobenzylidene)-O-anisidine
CID 4521253
3-Chloro-N-(3-methoxybenzylidene)aniline
CID 4667748
p-n-Hexyloxybenzylideneamino-p'-chlorobenzene
CID 138437
(E)-N-(4-Chlorophenyl)-1-[4-(prop-2-EN-1-yloxy)phenyl]methanimine
CID 46502402
8-Chloro-dibenz[b,f]-[1,4]oxazepine
CID 838267
3-4(Chlorophenyl)-2H-benz[b][1,4]oxazine
CID 12866793
9-Chlorobenzo[b][1,4]benzoxazepine
CID 67762093

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile (CID 58437584) is 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile is Cc1ccc(/N=C/c2ccc(Cl)cc2)c(OCC#N)c1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile?
The InChIKey is RHVKQFZZAKQURU-YBFXNURJSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-12-2-7-15(16(10-12)20-9-8-18)19-11-13-3-5-14(17)6-4-13/h2-7,10-11H,9H2,1H3/b19-11+.
What are the key properties of 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile?
2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile has a molecular weight of 284.75 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylideneamino]-5-methylphenoxy]acetonitrile is sourced from PubChem (CID 58437584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).