5-amino-2-methyl-3,4-dioxohexanenitrile

C7H10N2O2 — CID 174439405

IUPAC5-amino-2-methyl-3,4-dioxohexanenitrile
SMILESCC(N)C(=O)C(=O)C(C)C#N
InChIInChI=1S/C7H10N2O2/c1-4(3-8)6(10)7(11)5(2)9/h4-5H,9H2,1-2H3
InChIKeyOJXAVHHLTVBVAO-UHFFFAOYSA-N
MW154.17 g/mol
LogP-0.37
Rot. Bonds3

About 5-amino-2-methyl-3,4-dioxohexanenitrile

5-amino-2-methyl-3,4-dioxohexanenitrile (PubChem CID 174439405) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 5-amino-2-methyl-3,4-dioxohexanenitrile.

Molecular Properties

Compound Name5-amino-2-methyl-3,4-dioxohexanenitrile
PubChem CID174439405
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name5-amino-2-methyl-3,4-dioxohexanenitrile
SMILESCC(N)C(=O)C(=O)C(C)C#N
InChIInChI=1S/C7H10N2O2/c1-4(3-8)6(10)7(11)5(2)9/h4-5H,9H2,1-2H3
InChIKeyOJXAVHHLTVBVAO-UHFFFAOYSA-N
XLogP-0.37
TPSA83.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-oxobutanoic acid
CID 19011254
dicyanomethyl 2-cyanopropanoate
CID 87563787
(2R)-2-amino-N-(2-cyanopropyl)propanamide
CID 78991396
2-methylpropyl 2-cyanopropanoate
CID 53424522
cyanomethyl 2-cyanopropanoate
CID 162130339
2-cyano-N-(2-cyanopropanoyl)-N-methylpropanamide
CID 12707168
butane;2-cyanopropanoic acid
CID 87498788
2-amino-N-cyanopropanamide
CID 79205051
(2S)-2-aminopropanoic acid
CID 18446182
(2R)-2-aminopropanoic acid
CID 18611140
(2S)-2-aminopropanoic acid
CID 5950
(2S)-2-aminopropanenitrile;hydrochloride
CID 71757440

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-methyl-3,4-dioxohexanenitrile?
The IUPAC name of 5-amino-2-methyl-3,4-dioxohexanenitrile (CID 174439405) is 5-amino-2-methyl-3,4-dioxohexanenitrile.
What is the SMILES notation for 5-amino-2-methyl-3,4-dioxohexanenitrile?
The canonical SMILES for 5-amino-2-methyl-3,4-dioxohexanenitrile is CC(N)C(=O)C(=O)C(C)C#N.
What is the InChIKey of 5-amino-2-methyl-3,4-dioxohexanenitrile?
The InChIKey is OJXAVHHLTVBVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-4(3-8)6(10)7(11)5(2)9/h4-5H,9H2,1-2H3.
What are the key properties of 5-amino-2-methyl-3,4-dioxohexanenitrile?
5-amino-2-methyl-3,4-dioxohexanenitrile has a molecular weight of 154.17 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-methyl-3,4-dioxohexanenitrile is sourced from PubChem (CID 174439405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).