ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine

C13H19N3O — CID 143245732

IUPACethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine
SMILESC=C/C(=N\O)c1nc(C=C)c(/C=C\C)[nH]1.CC
InChIInChI=1S/C11H13N3O.C2H6/c1-4-7-10-8(5-2)12-11(13-10)9(6-3)14-15;1-2/h4-7,15H,2-3H2,1H3,(H,12,13);1-2H3/b7-4-,14-9+;
InChIKeyZRJWVAHNRNRRAT-YBVUVPMVSA-N
MW233.31 g/mol
LogP3.48
Rot. Bonds4

About ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine

ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine (PubChem CID 143245732) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine.

Molecular Properties

Compound Nameethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine
PubChem CID143245732
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Nameethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine
SMILESC=C/C(=N\O)c1nc(C=C)c(/C=C\C)[nH]1.CC
InChIInChI=1S/C11H13N3O.C2H6/c1-4-7-10-8(5-2)12-11(13-10)9(6-3)14-15;1-2/h4-7,15H,2-3H2,1H3,(H,12,13);1-2H3/b7-4-,14-9+;
InChIKeyZRJWVAHNRNRRAT-YBVUVPMVSA-N
XLogP3.48
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine?
The IUPAC name of ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine (CID 143245732) is ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine.
What is the SMILES notation for ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine?
The canonical SMILES for ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine is C=C/C(=N\O)c1nc(C=C)c(/C=C\C)[nH]1.CC.
What is the InChIKey of ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine?
The InChIKey is ZRJWVAHNRNRRAT-YBVUVPMVSA-N. The full InChI is InChI=1S/C11H13N3O.C2H6/c1-4-7-10-8(5-2)12-11(13-10)9(6-3)14-15;1-2/h4-7,15H,2-3H2,1H3,(H,12,13);1-2H3/b7-4-,14-9+;.
What are the key properties of ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine?
ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine has a molecular weight of 233.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(NE)-N-[1-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]prop-2-enylidene]hydroxylamine is sourced from PubChem (CID 143245732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).