N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

C13H12N4O2 — CID 82299514

IUPACN-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESN#CCNC(=O)CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H12N4O2/c14-7-8-15-12(18)6-5-11-13(19)17-10-4-2-1-3-9(10)16-11/h1-4H,5-6,8H2,(H,15,18)(H,17,19)
InChIKeyBJKVWDHEQUPDGC-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.50
Rot. Bonds4

About N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide

N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (PubChem CID 82299514) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
PubChem CID82299514
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC NameN-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
SMILESN#CCNC(=O)CCc1nc2ccccc2[nH]c1=O
InChIInChI=1S/C13H12N4O2/c14-7-8-15-12(18)6-5-11-13(19)17-10-4-2-1-3-9(10)16-11/h1-4H,5-6,8H2,(H,15,18)(H,17,19)
InChIKeyBJKVWDHEQUPDGC-UHFFFAOYSA-N
XLogP0.50
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-oxo-4H-quinoxalin-2-yl)-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110441148
N-[(1-methylpyrrol-3-yl)methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110794130
N-(2,6-dimethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164666
3-(3-oxo-4H-quinoxalin-2-yl)-N-[1-(4-propan-2-ylphenyl)ethyl]propanamide
CID 19164914
N-(1H-indol-3-ylmethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110673247
N-(2-ethylphenyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164668
3-(3-oxo-4H-quinoxalin-2-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 110743916
N-[(4-methyl-1,3-oxazol-5-yl)methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110671148
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110742410
N-[2,6-di(propan-2-yl)phenyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164657
N-[(5-chlorofuran-2-yl)methyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110745205
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 110742757

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The IUPAC name of N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide (CID 82299514) is N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is N#CCNC(=O)CCc1nc2ccccc2[nH]c1=O.
What is the InChIKey of N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
The InChIKey is BJKVWDHEQUPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-7-8-15-12(18)6-5-11-13(19)17-10-4-2-1-3-9(10)16-11/h1-4H,5-6,8H2,(H,15,18)(H,17,19).
What are the key properties of N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide?
N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide has a molecular weight of 256.26 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide is sourced from PubChem (CID 82299514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).