N-carbonocyanidoylbenzamide

C9H6N2O2 — CID 121227366

IUPACN-carbonocyanidoylbenzamide
SMILESN#CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C9H6N2O2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h1-5H,(H,11,12,13)
InChIKeyIIKRQQYRNSCINI-UHFFFAOYSA-N
MW174.16 g/mol
LogP0.47
Rot. Bonds1

About N-carbonocyanidoylbenzamide

N-carbonocyanidoylbenzamide (PubChem CID 121227366) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is N-carbonocyanidoylbenzamide.

Molecular Properties

Compound NameN-carbonocyanidoylbenzamide
PubChem CID121227366
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC NameN-carbonocyanidoylbenzamide
SMILESN#CC(=O)NC(=O)c1ccccc1
InChIInChI=1S/C9H6N2O2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h1-5H,(H,11,12,13)
InChIKeyIIKRQQYRNSCINI-UHFFFAOYSA-N
XLogP0.47
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
N-methylbenzamide
CID 11954
N-carbamoylbenzamide;urea
CID 157303801
N'-(1,2,2-tricyanoethenyl)benzohydrazide
CID 569500
N-(2-cyano-2-phenylethenyl)benzamide
CID 570201
N-[(E)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]benzamide
CID 16740256
N-(2-cyano-3,3-dimethylbutanoyl)benzamide
CID 13449411
N-(3-cyanopropyl)benzamide
CID 62666234
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
CID 95914119
N-[2,2-bis[(4-chlorophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 2301646
N-[2,2-bis[(4-bromophenyl)sulfanyl]-1-cyanoethenyl]benzamide
CID 45148603

Frequently Asked Questions

What is the IUPAC name of N-carbonocyanidoylbenzamide?
The IUPAC name of N-carbonocyanidoylbenzamide (CID 121227366) is N-carbonocyanidoylbenzamide.
What is the SMILES notation for N-carbonocyanidoylbenzamide?
The canonical SMILES for N-carbonocyanidoylbenzamide is N#CC(=O)NC(=O)c1ccccc1.
What is the InChIKey of N-carbonocyanidoylbenzamide?
The InChIKey is IIKRQQYRNSCINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-6-8(12)11-9(13)7-4-2-1-3-5-7/h1-5H,(H,11,12,13).
What are the key properties of N-carbonocyanidoylbenzamide?
N-carbonocyanidoylbenzamide has a molecular weight of 174.16 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbonocyanidoylbenzamide is sourced from PubChem (CID 121227366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).