N-carbamoylpropanenitrilium

C4H7N2O+ — CID 19965600

IUPACN-carbamoylpropanenitrilium
SMILESCCC#[N+]C(N)=O
InChIInChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h2H2,1H3,(H-,5,7)/p+1
InChIKeyDIJBWHXDRYEVOH-UHFFFAOYSA-O
MW99.11 g/mol
LogP0.81
Rot. Bonds

About N-carbamoylpropanenitrilium

N-carbamoylpropanenitrilium (PubChem CID 19965600) has the molecular formula C4H7N2O+ and a molecular weight of 99.11 g/mol. Its IUPAC name is N-carbamoylpropanenitrilium.

Molecular Properties

Compound NameN-carbamoylpropanenitrilium
PubChem CID19965600
Molecular FormulaC4H7N2O+
Molecular Weight99.11 g/mol
Exact Mass99.06
IUPAC NameN-carbamoylpropanenitrilium
SMILESCCC#[N+]C(N)=O
InChIInChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h2H2,1H3,(H-,5,7)/p+1
InChIKeyDIJBWHXDRYEVOH-UHFFFAOYSA-O
XLogP0.81
TPSA47.45 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.11
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-carbamoyl-2-propanimidoyloxyacetonitrilium
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ethyl carbamate
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ethyl carbamate
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ethyl carbamate
CID 158786750
sodium;bis(carbamothioic S-acid);hydride;propane
CID 173458343
ethyl carbamate;platinum
CID 174699937
methane;propanamide
CID 160666730
1-ethyl-1-nitrosourea
CID 159023173
sodium;(2S)-2-aminobutanamide;hydride;hydrochloride
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ethyl carbamate;oxotitanium
CID 174887508
CID 173388727
CID 173388727
potassium;butanamide;hydride
CID 174374590

Frequently Asked Questions

What is the IUPAC name of N-carbamoylpropanenitrilium?
The IUPAC name of N-carbamoylpropanenitrilium (CID 19965600) is N-carbamoylpropanenitrilium.
What is the SMILES notation for N-carbamoylpropanenitrilium?
The canonical SMILES for N-carbamoylpropanenitrilium is CCC#[N+]C(N)=O.
What is the InChIKey of N-carbamoylpropanenitrilium?
The InChIKey is DIJBWHXDRYEVOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2O/c1-2-3-6-4(5)7/h2H2,1H3,(H-,5,7)/p+1.
What are the key properties of N-carbamoylpropanenitrilium?
N-carbamoylpropanenitrilium has a molecular weight of 99.11 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoylpropanenitrilium is sourced from PubChem (CID 19965600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).