N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide

C13H14N2O — CID 6876974

IUPACN-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide
SMILESC=C1CC(C(=O)N/N=C/c2ccccc2)C1
InChIInChI=1S/C13H14N2O/c1-10-7-12(8-10)13(16)15-14-9-11-5-3-2-4-6-11/h2-6,9,12H,1,7-8H2,(H,15,16)/b14-9+
InChIKeyBAOCIMGBYNJSHE-NTEUORMPSA-N
MW214.27 g/mol
LogP2.10
Rot. Bonds3

About N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide

N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide (PubChem CID 6876974) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide
PubChem CID6876974
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC NameN-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide
SMILESC=C1CC(C(=O)N/N=C/c2ccccc2)C1
InChIInChI=1S/C13H14N2O/c1-10-7-12(8-10)13(16)15-14-9-11-5-3-2-4-6-11/h2-6,9,12H,1,7-8H2,(H,15,16)/b14-9+
InChIKeyBAOCIMGBYNJSHE-NTEUORMPSA-N
XLogP2.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide (CID 6876974) is N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide is C=C1CC(C(=O)N/N=C/c2ccccc2)C1.
What is the InChIKey of N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide?
The InChIKey is BAOCIMGBYNJSHE-NTEUORMPSA-N. The full InChI is InChI=1S/C13H14N2O/c1-10-7-12(8-10)13(16)15-14-9-11-5-3-2-4-6-11/h2-6,9,12H,1,7-8H2,(H,15,16)/b14-9+.
What are the key properties of N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide?
N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide has a molecular weight of 214.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-3-methylidenecyclobutane-1-carboxamide is sourced from PubChem (CID 6876974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).