[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid

C12H12N4O4 — CID 23023538

IUPAC[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid
SMILESN#CCNC(=O)CNC(=O)c1cccc(NC(=O)O)c1
InChIInChI=1S/C12H12N4O4/c13-4-5-14-10(17)7-15-11(18)8-2-1-3-9(6-8)16-12(19)20/h1-3,6,16H,5,7H2,(H,14,17)(H,15,18)(H,19,20)
InChIKeyAZZVTZMJMLOYEO-UHFFFAOYSA-N
MW276.25 g/mol
LogP0.15
Rot. Bonds5

About [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid

[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid (PubChem CID 23023538) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid
PubChem CID23023538
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid
SMILESN#CCNC(=O)CNC(=O)c1cccc(NC(=O)O)c1
InChIInChI=1S/C12H12N4O4/c13-4-5-14-10(17)7-15-11(18)8-2-1-3-9(6-8)16-12(19)20/h1-3,6,16H,5,7H2,(H,14,17)(H,15,18)(H,19,20)
InChIKeyAZZVTZMJMLOYEO-UHFFFAOYSA-N
XLogP0.15
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid 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

tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665
N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 2968363
3,5-dimethyl-N-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzamide
CID 18146235
N-[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 51220151
N-[2-(3-acetylanilino)-2-oxoethyl]-4-methylbenzamide
CID 34830762
N-[2-(3-acetamidoanilino)-2-oxoethyl]-3-methylbenzamide
CID 26584037
N-(cyanomethyl)-3-methylbenzamide;ethane
CID 145337674
3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
CID 9245643
2-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]acetic acid
CID 90870302
N-[2-(3-methoxyanilino)-2-oxoethyl]-3-methylbenzamide
CID 4679398
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
3-(carbamoylamino)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26312991

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid?
The IUPAC name of [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid (CID 23023538) is [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid is N#CCNC(=O)CNC(=O)c1cccc(NC(=O)O)c1.
What is the InChIKey of [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid?
The InChIKey is AZZVTZMJMLOYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-4-5-14-10(17)7-15-11(18)8-2-1-3-9(6-8)16-12(19)20/h1-3,6,16H,5,7H2,(H,14,17)(H,15,18)(H,19,20).
What are the key properties of [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid?
[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid has a molecular weight of 276.25 g/mol, XLogP of 0.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 23023538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).