N-(2-cyanopropyl)nitrous amide

C4H7N3O — CID 169495087

IUPACN-(2-cyanopropyl)nitrous amide
SMILESCC(C#N)CNN=O
InChIInChI=1S/C4H7N3O/c1-4(2-5)3-6-7-8/h4H,3H2,1H3,(H,6,8)
InChIKeyHUHZVEQFNQEAKG-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.42
Rot. Bonds3

About N-(2-cyanopropyl)nitrous amide

N-(2-cyanopropyl)nitrous amide (PubChem CID 169495087) has the molecular formula C4H7N3O and a molecular weight of 113.12 g/mol. Its IUPAC name is N-(2-cyanopropyl)nitrous amide.

Molecular Properties

Compound NameN-(2-cyanopropyl)nitrous amide
PubChem CID169495087
Molecular FormulaC4H7N3O
Molecular Weight113.12 g/mol
Exact Mass113.06
IUPAC NameN-(2-cyanopropyl)nitrous amide
SMILESCC(C#N)CNN=O
InChIInChI=1S/C4H7N3O/c1-4(2-5)3-6-7-8/h4H,3H2,1H3,(H,6,8)
InChIKeyHUHZVEQFNQEAKG-UHFFFAOYSA-N
XLogP0.42
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-2-methylpropyl)amino]-2-methylpropanenitrile
CID 130588939
2-methyl-3-(methylsulfamoylamino)propanenitrile
CID 114807843
(2R)-2-amino-N-(2-cyanopropyl)propanamide
CID 78991396
3-(2-cyanopropyl)-1,1-dimethylurea
CID 78954145
3-(2-hydroxyethylamino)-2-methylpropanenitrile
CID 43389830
(2S)-3-(2-fluoroethylamino)-2-methylpropanenitrile
CID 147358419
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methylpropanenitrile
CID 65049474
2-methyl-3-(2-methylsulfonylethylamino)propanenitrile
CID 60918811
3-(2-cyanopropylamino)-2-methyl-3-oxopropanoic acid
CID 114898360
2-methyl-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propanenitrile
CID 79358076
N-(2-cyanopropyl)but-2-enamide
CID 78997190
3-(tert-butylsulfamoylamino)-2-methylpropanenitrile
CID 104538456

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)nitrous amide?
The IUPAC name of N-(2-cyanopropyl)nitrous amide (CID 169495087) is N-(2-cyanopropyl)nitrous amide.
What is the SMILES notation for N-(2-cyanopropyl)nitrous amide?
The canonical SMILES for N-(2-cyanopropyl)nitrous amide is CC(C#N)CNN=O.
What is the InChIKey of N-(2-cyanopropyl)nitrous amide?
The InChIKey is HUHZVEQFNQEAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O/c1-4(2-5)3-6-7-8/h4H,3H2,1H3,(H,6,8).
What are the key properties of N-(2-cyanopropyl)nitrous amide?
N-(2-cyanopropyl)nitrous amide has a molecular weight of 113.12 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)nitrous amide is sourced from PubChem (CID 169495087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).