N-carbamoyl-2-propanimidoyloxyacetonitrilium

C6H10N3O2+ — CID 87090102

IUPACN-carbamoyl-2-propanimidoyloxyacetonitrilium
SMILES[H]/N=C(\CC)OCC#[N+]C(N)=O
InChIInChI=1S/C6H9N3O2/c1-2-5(7)11-4-3-9-6(8)10/h7H,2,4H2,1H3,(H-,8,10)/p+1/b7-5+
InChIKeyIOVGIKREVBUGTM-FNORWQNLSA-O
MW156.16 g/mol
LogP0.80
Rot. Bonds2

About N-carbamoyl-2-propanimidoyloxyacetonitrilium

N-carbamoyl-2-propanimidoyloxyacetonitrilium (PubChem CID 87090102) has the molecular formula C6H10N3O2+ and a molecular weight of 156.16 g/mol. Its IUPAC name is N-carbamoyl-2-propanimidoyloxyacetonitrilium.

Molecular Properties

Compound NameN-carbamoyl-2-propanimidoyloxyacetonitrilium
PubChem CID87090102
Molecular FormulaC6H10N3O2+
Molecular Weight156.16 g/mol
Exact Mass156.08
IUPAC NameN-carbamoyl-2-propanimidoyloxyacetonitrilium
SMILES[H]/N=C(\CC)OCC#[N+]C(N)=O
InChIInChI=1S/C6H9N3O2/c1-2-5(7)11-4-3-9-6(8)10/h7H,2,4H2,1H3,(H-,8,10)/p+1/b7-5+
InChIKeyIOVGIKREVBUGTM-FNORWQNLSA-O
XLogP0.80
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-carbamoylpropanenitrilium
CID 19965600
[(E)-3-oxobutan-2-ylideneamino] propanimidate
CID 11763670
2-imino-2-propanimidoyloxyacetic acid
CID 91076826
hexyl propanimidate
CID 148667462
tetradecyl propanimidate;hydrobromide
CID 173155619
carbamoyl 2,2-dimethylpropanimidate
CID 144873528
ethyl 6-amino-6-oxohexanimidate;hydrochloride
CID 87460116
dimethylamino propanimidate
CID 102398349
ethyl 2-amino-2-iminoacetate
CID 19017716
3-iminopentanamide
CID 54560683
ethyl 3-ethoxy-3-iminopropanoate;propanoic acid;hydrochloride
CID 160619856
2-methylpropyl 3-oxopentanimidate
CID 137470668

Frequently Asked Questions

What is the IUPAC name of N-carbamoyl-2-propanimidoyloxyacetonitrilium?
The IUPAC name of N-carbamoyl-2-propanimidoyloxyacetonitrilium (CID 87090102) is N-carbamoyl-2-propanimidoyloxyacetonitrilium.
What is the SMILES notation for N-carbamoyl-2-propanimidoyloxyacetonitrilium?
The canonical SMILES for N-carbamoyl-2-propanimidoyloxyacetonitrilium is [H]/N=C(\CC)OCC#[N+]C(N)=O.
What is the InChIKey of N-carbamoyl-2-propanimidoyloxyacetonitrilium?
The InChIKey is IOVGIKREVBUGTM-FNORWQNLSA-O. The full InChI is InChI=1S/C6H9N3O2/c1-2-5(7)11-4-3-9-6(8)10/h7H,2,4H2,1H3,(H-,8,10)/p+1/b7-5+.
What are the key properties of N-carbamoyl-2-propanimidoyloxyacetonitrilium?
N-carbamoyl-2-propanimidoyloxyacetonitrilium has a molecular weight of 156.16 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamoyl-2-propanimidoyloxyacetonitrilium is sourced from PubChem (CID 87090102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).