6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one

C12H15N3O — CID 165125693

IUPAC6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one
SMILES[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(=O)[nH]1
InChIInChI=1S/C12H15N3O/c1-7(2)9(5-13)11-4-8(3)10(6-14)12(16)15-11/h4-6,13-14H,1-3H3,(H,15,16)/b13-5+,14-6+
InChIKeyYKIQEARCKQMAJK-ACFHMISVSA-N
MW217.27 g/mol
LogP2.12
Rot. Bonds3

About 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one

6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one (PubChem CID 165125693) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one
PubChem CID165125693
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one
SMILES[H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(=O)[nH]1
InChIInChI=1S/C12H15N3O/c1-7(2)9(5-13)11-4-8(3)10(6-14)12(16)15-11/h4-6,13-14H,1-3H3,(H,15,16)/b13-5+,14-6+
InChIKeyYKIQEARCKQMAJK-ACFHMISVSA-N
XLogP2.12
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-2-iodoethenyl]-6-methanimidoyl-3-methyl-1H-pyridin-2-one
CID 89552487
4-(aminomethyl)-3,6-dimethylpyridin-2(1H)-one
CID 89741614
6-(1-imino-3-methyliminopropan-2-yl)-3-methyl-1H-pyridin-2-one
CID 90889194
3-methyl-5,8-dihydro-2H-2,7-naphthyridin-1-one
CID 91092802
3-methyl-5,8-dihydro-2H-2,6-naphthyridin-1-one
CID 91166669
N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
CID 123557280
4-ethyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078769
6-cyclobutyl-3-methanimidoyl-4-methyl-1H-pyridin-2-one
CID 137078773
4-cyclobutyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078774
6-cyclopropyl-3-methanimidoyl-4-methyl-1H-pyridin-2-one
CID 137152211
ethane;(5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carboxamide
CID 142030699
6-ethenyl-5-(methyliminomethyl)-1H-pyridin-2-one
CID 146238660

Frequently Asked Questions

What is the IUPAC name of 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one?
The IUPAC name of 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one (CID 165125693) is 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one.
What is the SMILES notation for 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one?
The canonical SMILES for 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one is [H]/N=C/C(=C(C)C)c1cc(C)c(/C=N/[H])c(=O)[nH]1.
What is the InChIKey of 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one?
The InChIKey is YKIQEARCKQMAJK-ACFHMISVSA-N. The full InChI is InChI=1S/C12H15N3O/c1-7(2)9(5-13)11-4-8(3)10(6-14)12(16)15-11/h4-6,13-14H,1-3H3,(H,15,16)/b13-5+,14-6+.
What are the key properties of 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one?
6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one has a molecular weight of 217.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-imino-3-methylbut-2-en-2-yl)-3-methanimidoyl-4-methyl-1H-pyridin-2-one is sourced from PubChem (CID 165125693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).