(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one

C6H7N3O — CID 142610359

IUPAC(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
SMILESN/C=C\C(=O)c1ncc[nH]1
InChIInChI=1S/C6H7N3O/c7-2-1-5(10)6-8-3-4-9-6/h1-4H,7H2,(H,8,9)/b2-1-
InChIKeyPVGLDHASGCRWRE-UPHRSURJSA-N
MW137.14 g/mol
LogP0.06
Rot. Bonds2

About (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one

(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one (PubChem CID 142610359) has the molecular formula C6H7N3O and a molecular weight of 137.14 g/mol. Its IUPAC name is (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
PubChem CID142610359
Molecular FormulaC6H7N3O
Molecular Weight137.14 g/mol
Exact Mass137.06
IUPAC Name(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
SMILESN/C=C\C(=O)c1ncc[nH]1
InChIInChI=1S/C6H7N3O/c7-2-1-5(10)6-8-3-4-9-6/h1-4H,7H2,(H,8,9)/b2-1-
InChIKeyPVGLDHASGCRWRE-UPHRSURJSA-N
XLogP0.06
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one (CID 142610359) is (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one is N/C=C\C(=O)c1ncc[nH]1.
What is the InChIKey of (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one?
The InChIKey is PVGLDHASGCRWRE-UPHRSURJSA-N. The full InChI is InChI=1S/C6H7N3O/c7-2-1-5(10)6-8-3-4-9-6/h1-4H,7H2,(H,8,9)/b2-1-.
What are the key properties of (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one?
(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one has a molecular weight of 137.14 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 142610359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).