methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate

C11H11N3O2 — CID 18526403

IUPACmethyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
SMILESCOC(=O)N/N=C(\C)c1ccc(C#N)cc1
InChIInChI=1S/C11H11N3O2/c1-8(13-14-11(15)16-2)10-5-3-9(7-12)4-6-10/h3-6H,1-2H3,(H,14,15)/b13-8+
InChIKeyCEFXCNKSDKHRLM-MDWZMJQESA-N
MW217.23 g/mol
LogP1.64
Rot. Bonds2

About methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate

methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate (PubChem CID 18526403) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
PubChem CID18526403
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Namemethyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
SMILESCOC(=O)N/N=C(\C)c1ccc(C#N)cc1
InChIInChI=1S/C11H11N3O2/c1-8(13-14-11(15)16-2)10-5-3-9(7-12)4-6-10/h3-6H,1-2H3,(H,14,15)/b13-8+
InChIKeyCEFXCNKSDKHRLM-MDWZMJQESA-N
XLogP1.64
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
2-chloro-N-[1-(4-cyanophenyl)ethylideneamino]benzamide
CID 5254182
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-propoxybenzamide
CID 133169937
methyl N-[1-(4-propylphenyl)ethylideneamino]carbamate
CID 5002814
2-(4-cyanophenoxy)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 9256860
2-(4-cyanophenoxy)-N-[(Z)-1-(4-ethylphenyl)ethylideneamino]acetamide
CID 9316462
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
N-[(E)-1-(4-cyanophenyl)ethylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 16553524
methyl N-[(4-cyanophenyl)methylideneamino]carbamate
CID 833047
2-(4-cyanophenoxy)-N-[(Z)-1-(4-propylphenyl)ethylideneamino]acetamide
CID 9316565
methyl N-[1-(4-cyanophenyl)ethenylamino]carbamate
CID 2589936

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate?
The IUPAC name of methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate (CID 18526403) is methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate.
What is the SMILES notation for methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate?
The canonical SMILES for methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate is COC(=O)N/N=C(\C)c1ccc(C#N)cc1.
What is the InChIKey of methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate?
The InChIKey is CEFXCNKSDKHRLM-MDWZMJQESA-N. The full InChI is InChI=1S/C11H11N3O2/c1-8(13-14-11(15)16-2)10-5-3-9(7-12)4-6-10/h3-6H,1-2H3,(H,14,15)/b13-8+.
What are the key properties of methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate?
methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate has a molecular weight of 217.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate is sourced from PubChem (CID 18526403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).