ethane;N-(4-isocyanophenyl)benzamide

C16H16N2O — CID 91305596

IUPACethane;N-(4-isocyanophenyl)benzamide
SMILESCC.[C-]#[N+]c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H10N2O.C2H6/c1-15-12-7-9-13(10-8-12)16-14(17)11-5-3-2-4-6-11;1-2/h2-10H,(H,16,17);1-2H3
InChIKeyNVNWTXLFSLXOSR-UHFFFAOYSA-N
MW252.32 g/mol
LogP4.52
Rot. Bonds2

About ethane;N-(4-isocyanophenyl)benzamide

ethane;N-(4-isocyanophenyl)benzamide (PubChem CID 91305596) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is ethane;N-(4-isocyanophenyl)benzamide.

Molecular Properties

Compound Nameethane;N-(4-isocyanophenyl)benzamide
PubChem CID91305596
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Nameethane;N-(4-isocyanophenyl)benzamide
SMILESCC.[C-]#[N+]c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H10N2O.C2H6/c1-15-12-7-9-13(10-8-12)16-14(17)11-5-3-2-4-6-11;1-2/h2-10H,(H,16,17);1-2H3
InChIKeyNVNWTXLFSLXOSR-UHFFFAOYSA-N
XLogP4.52
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;N-(4-isocyanophenyl)benzamide 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

N-(4-isocyanophenyl)benzamide
CID 58674132
(4-benzamidophenyl)carbamic acid
CID 18543096
N-(4-aminophenyl)benzamide;ethane;ethene
CID 144544387
N-[4-(4-phenylphenyl)phenyl]benzamide
CID 59742294
molecular hydrogen;N-phenylbenzamide
CID 145238042
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
N-phenyl-4-[(E)-3-[4-(phenylcarbamoyl)phenyl]but-2-en-2-yl]benzamide
CID 118602038
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
N-(4-ethylphenyl)benzamide
CID 774063
N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
N-[4-(2-benzoylhydrazinyl)phenyl]benzamide
CID 23454945

Frequently Asked Questions

What is the IUPAC name of ethane;N-(4-isocyanophenyl)benzamide?
The IUPAC name of ethane;N-(4-isocyanophenyl)benzamide (CID 91305596) is ethane;N-(4-isocyanophenyl)benzamide.
What is the SMILES notation for ethane;N-(4-isocyanophenyl)benzamide?
The canonical SMILES for ethane;N-(4-isocyanophenyl)benzamide is CC.[C-]#[N+]c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of ethane;N-(4-isocyanophenyl)benzamide?
The InChIKey is NVNWTXLFSLXOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O.C2H6/c1-15-12-7-9-13(10-8-12)16-14(17)11-5-3-2-4-6-11;1-2/h2-10H,(H,16,17);1-2H3.
What are the key properties of ethane;N-(4-isocyanophenyl)benzamide?
ethane;N-(4-isocyanophenyl)benzamide has a molecular weight of 252.32 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(4-isocyanophenyl)benzamide is sourced from PubChem (CID 91305596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).