4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile

C15H14N2O — CID 56924411

IUPAC4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C15H14N2O/c1-18-15(12-16)9-7-14(8-10-15)17-11-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/b17-11+
InChIKeySISXAUBMRDQRME-GZTJUZNOSA-N
MW238.29 g/mol
LogP2.86
Rot. Bonds3

About 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile

4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile (PubChem CID 56924411) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile
PubChem CID56924411
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile
SMILESCOC1(C#N)C=CC(/N=C/c2ccccc2)=CC1
InChIInChI=1S/C15H14N2O/c1-18-15(12-16)9-7-14(8-10-15)17-11-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/b17-11+
InChIKeySISXAUBMRDQRME-GZTJUZNOSA-N
XLogP2.86
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile (CID 56924411) is 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile is COC1(C#N)C=CC(/N=C/c2ccccc2)=CC1.
What is the InChIKey of 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is SISXAUBMRDQRME-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H14N2O/c1-18-15(12-16)9-7-14(8-10-15)17-11-13-5-3-2-4-6-13/h2-9,11H,10H2,1H3/b17-11+.
What are the key properties of 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile?
4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 238.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-1-methoxycyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 56924411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).