2-(2-cyanoacetyl)-2-methylpropanediimidamide

C7H11N5O — CID 151732695

IUPAC2-(2-cyanoacetyl)-2-methylpropanediimidamide
SMILES[H]/N=C(\N)C(C)(C(=O)CC#N)/C(N)=N/[H]
InChIInChI=1S/C7H11N5O/c1-7(5(9)10,6(11)12)4(13)2-3-8/h2H2,1H3,(H3,9,10)(H3,11,12)
InChIKeyRKWQWVXIZZANAW-UHFFFAOYSA-N
MW181.20 g/mol
LogP-0.65
Rot. Bonds4

About 2-(2-cyanoacetyl)-2-methylpropanediimidamide

2-(2-cyanoacetyl)-2-methylpropanediimidamide (PubChem CID 151732695) has the molecular formula C7H11N5O and a molecular weight of 181.20 g/mol. Its IUPAC name is 2-(2-cyanoacetyl)-2-methylpropanediimidamide.

Molecular Properties

Compound Name2-(2-cyanoacetyl)-2-methylpropanediimidamide
PubChem CID151732695
Molecular FormulaC7H11N5O
Molecular Weight181.20 g/mol
Exact Mass181.10
IUPAC Name2-(2-cyanoacetyl)-2-methylpropanediimidamide
SMILES[H]/N=C(\N)C(C)(C(=O)CC#N)/C(N)=N/[H]
InChIInChI=1S/C7H11N5O/c1-7(5(9)10,6(11)12)4(13)2-3-8/h2H2,1H3,(H3,9,10)(H3,11,12)
InChIKeyRKWQWVXIZZANAW-UHFFFAOYSA-N
XLogP-0.65
TPSA140.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl 2-cyanoethanimidate
CID 89030633
5-bromo-4,4-dimethyl-3-oxopentanenitrile
CID 87092492
butyl N-(2-cyanoacetyl)carbamimidate
CID 152777465
6-hydroxy-4,4-dimethyl-3-oxohexanenitrile
CID 102265691
2-[(1-amino-2-cyano-1-iminopropan-2-yl)diazenyl]-2-cyanopropanimidamide
CID 102530764
2,2-dichloropropanediimidamide
CID 4114057
2,2-dimethyloctanimidamide
CID 58158153
(2S)-2-amino-2-carbamimidoylhexanoic acid
CID 91503247
2,2-dimethylpropanimidamide;hydrochloride
CID 2781880
2,2-dimethylpropanediimidamide;dihydrochloride
CID 140977550
(Z)-5-amino-3-iminohex-4-enenitrile
CID 55288877
2,2-diaminopropanimidamide
CID 87520938

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoacetyl)-2-methylpropanediimidamide?
The IUPAC name of 2-(2-cyanoacetyl)-2-methylpropanediimidamide (CID 151732695) is 2-(2-cyanoacetyl)-2-methylpropanediimidamide.
What is the SMILES notation for 2-(2-cyanoacetyl)-2-methylpropanediimidamide?
The canonical SMILES for 2-(2-cyanoacetyl)-2-methylpropanediimidamide is [H]/N=C(\N)C(C)(C(=O)CC#N)/C(N)=N/[H].
What is the InChIKey of 2-(2-cyanoacetyl)-2-methylpropanediimidamide?
The InChIKey is RKWQWVXIZZANAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O/c1-7(5(9)10,6(11)12)4(13)2-3-8/h2H2,1H3,(H3,9,10)(H3,11,12).
What are the key properties of 2-(2-cyanoacetyl)-2-methylpropanediimidamide?
2-(2-cyanoacetyl)-2-methylpropanediimidamide has a molecular weight of 181.20 g/mol, XLogP of -0.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoacetyl)-2-methylpropanediimidamide is sourced from PubChem (CID 151732695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).