4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide

C9H12N4O3 — CID 123555352

IUPAC4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide
SMILES[H]/N=C(\C(=O)NCCN=O)C(C)C(C#N)C=O
InChIInChI=1S/C9H12N4O3/c1-6(7(4-10)5-14)8(11)9(15)12-2-3-13-16/h5-7,11H,2-3H2,1H3,(H,12,15)/b11-8-
InChIKeyCNAXTRPXUJUIQF-FLIBITNWSA-N
MW224.22 g/mol
LogP-0.14
Rot. Bonds7

About 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide

4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide (PubChem CID 123555352) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide.

Molecular Properties

Compound Name4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide
PubChem CID123555352
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide
SMILES[H]/N=C(\C(=O)NCCN=O)C(C)C(C#N)C=O
InChIInChI=1S/C9H12N4O3/c1-6(7(4-10)5-14)8(11)9(15)12-2-3-13-16/h5-7,11H,2-3H2,1H3,(H,12,15)/b11-8-
InChIKeyCNAXTRPXUJUIQF-FLIBITNWSA-N
XLogP-0.14
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-3-methyl-N-(4-oxobutyl)butanamide
CID 143685518
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4-(2-nitrosoethylamino)pent-4-ene-2,3-dione
CID 156818359
3-imino-4-methylhexan-2-one
CID 174544860
3,3-dicyano-2-methyl-N-propylpropanamide
CID 123543339
1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212
(Z)-N-(5-cyanohexyl)-3-formamido-2-methylbut-2-enamide
CID 142022413
2-cyanopropanimidoyl cyanide
CID 91120933
N-(2-cyanopropyl)but-2-enamide
CID 78997190
1-cyano-2-(2-hydroxyethylamino)-2-oxoethanesulfinic acid
CID 123737654
(Z)-4-amino-4-imino-2-(propan-2-ylamino)-N-[2-(propylamino)ethyl]but-2-enamide
CID 145336739
(2S)-2-(2-cyanoethylamino)propanoic acid
CID 54110515

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide?
The IUPAC name of 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide (CID 123555352) is 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide.
What is the SMILES notation for 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide?
The canonical SMILES for 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide is [H]/N=C(\C(=O)NCCN=O)C(C)C(C#N)C=O.
What is the InChIKey of 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide?
The InChIKey is CNAXTRPXUJUIQF-FLIBITNWSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-6(7(4-10)5-14)8(11)9(15)12-2-3-13-16/h5-7,11H,2-3H2,1H3,(H,12,15)/b11-8-.
What are the key properties of 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide?
4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide has a molecular weight of 224.22 g/mol, XLogP of -0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-imino-3-methyl-N-(2-nitrosoethyl)-5-oxopentanamide is sourced from PubChem (CID 123555352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).