3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide

C10H15N5O2 — CID 144830652

IUPAC3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide
SMILESCN(N)c1cccc(C#N)c1CO.NNC=O
InChIInChI=1S/C9H11N3O.CH4N2O/c1-12(11)9-4-2-3-7(5-10)8(9)6-13;2-3-1-4/h2-4,13H,6,11H2,1H3;1H,2H2,(H,3,4)
InChIKeyMUVDHPKAPTUVCT-UHFFFAOYSA-N
MW237.26 g/mol
LogP-1.03
Rot. Bonds3

About 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide

3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide (PubChem CID 144830652) has the molecular formula C10H15N5O2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide.

Molecular Properties

Compound Name3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide
PubChem CID144830652
Molecular FormulaC10H15N5O2
Molecular Weight237.26 g/mol
Exact Mass237.12
IUPAC Name3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide
SMILESCN(N)c1cccc(C#N)c1CO.NNC=O
InChIInChI=1S/C9H11N3O.CH4N2O/c1-12(11)9-4-2-3-7(5-10)8(9)6-13;2-3-1-4/h2-4,13H,6,11H2,1H3;1H,2H2,(H,3,4)
InChIKeyMUVDHPKAPTUVCT-UHFFFAOYSA-N
XLogP-1.03
TPSA128.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide?
The IUPAC name of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide (CID 144830652) is 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide.
What is the SMILES notation for 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide?
The canonical SMILES for 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide is CN(N)c1cccc(C#N)c1CO.NNC=O.
What is the InChIKey of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide?
The InChIKey is MUVDHPKAPTUVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O.CH4N2O/c1-12(11)9-4-2-3-7(5-10)8(9)6-13;2-3-1-4/h2-4,13H,6,11H2,1H3;1H,2H2,(H,3,4).
What are the key properties of 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide?
3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide has a molecular weight of 237.26 g/mol, XLogP of -1.03, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(methyl)amino]-2-(hydroxymethyl)benzonitrile;formohydrazide is sourced from PubChem (CID 144830652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).