ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane

C10H19N3O — CID 143339647

IUPACethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane
SMILESC.CC.CN/C(C=O)=C/c1cnc[nH]1
InChIInChI=1S/C7H9N3O.C2H6.CH4/c1-8-7(4-11)2-6-3-9-5-10-6;1-2;/h2-5,8H,1H3,(H,9,10);1-2H3;1H4/b7-2+;;
InChIKeyXSMTXGHIJSKGFJ-IFFVMENDSA-N
MW197.28 g/mol
LogP1.83
Rot. Bonds3

About ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane

ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane (PubChem CID 143339647) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane.

Molecular Properties

Compound Nameethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane
PubChem CID143339647
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Nameethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane
SMILESC.CC.CN/C(C=O)=C/c1cnc[nH]1
InChIInChI=1S/C7H9N3O.C2H6.CH4/c1-8-7(4-11)2-6-3-9-5-10-6;1-2;/h2-5,8H,1H3,(H,9,10);1-2H3;1H4/b7-2+;;
InChIKeyXSMTXGHIJSKGFJ-IFFVMENDSA-N
XLogP1.83
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)-N-methylprop-2-enamide
CID 91343948
ethane;(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 90887883
ethane;(E)-4-(1H-imidazol-5-yl)but-3-en-2-one
CID 91008820
(Z)-2-fluoro-3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 10655400
(NE)-N-(1H-imidazol-5-ylmethylidene)hydroxylamine
CID 135591025
(Z)-2-fluoro-3-(1H-imidazol-5-yl)prop-2-en-1-ol
CID 14965028
3-(1H-imidazol-5-yl)prop-2-enoic acid
CID 1178
(E)-N-ethyl-3-(1H-imidazol-5-yl)prop-2-enamide
CID 25129634
2-(methylamino)-3-pyridin-2-ylprop-2-enal
CID 173269525
3-(1H-imidazol-5-yl)prop-2-enoate
CID 5460648
3-[(E)-1H-imidazol-5-ylmethylideneamino]-1,1-dimethylurea
CID 137262438
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 171109649

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane?
The IUPAC name of ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane (CID 143339647) is ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane.
What is the SMILES notation for ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane?
The canonical SMILES for ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane is C.CC.CN/C(C=O)=C/c1cnc[nH]1.
What is the InChIKey of ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane?
The InChIKey is XSMTXGHIJSKGFJ-IFFVMENDSA-N. The full InChI is InChI=1S/C7H9N3O.C2H6.CH4/c1-8-7(4-11)2-6-3-9-5-10-6;1-2;/h2-5,8H,1H3,(H,9,10);1-2H3;1H4/b7-2+;;.
What are the key properties of ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane?
ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane has a molecular weight of 197.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(1H-imidazol-5-yl)-2-(methylamino)prop-2-enal;methane is sourced from PubChem (CID 143339647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).