2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one

C10H13ClN2O — CID 170048420

IUPAC2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one
SMILESC/C(CCl)=C(\C)c1nccc(=O)n1C
InChIInChI=1S/C10H13ClN2O/c1-7(6-11)8(2)10-12-5-4-9(14)13(10)3/h4-5H,6H2,1-3H3/b8-7-
InChIKeyINNQAKYAJRYBLU-FPLPWBNLSA-N
MW212.68 g/mol
LogP1.81
Rot. Bonds2

About 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one

2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one (PubChem CID 170048420) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one
PubChem CID170048420
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one
SMILESC/C(CCl)=C(\C)c1nccc(=O)n1C
InChIInChI=1S/C10H13ClN2O/c1-7(6-11)8(2)10-12-5-4-9(14)13(10)3/h4-5H,6H2,1-3H3/b8-7-
InChIKeyINNQAKYAJRYBLU-FPLPWBNLSA-N
XLogP1.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one (CID 170048420) is 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one is C/C(CCl)=C(\C)c1nccc(=O)n1C.
What is the InChIKey of 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one?
The InChIKey is INNQAKYAJRYBLU-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H13ClN2O/c1-7(6-11)8(2)10-12-5-4-9(14)13(10)3/h4-5H,6H2,1-3H3/b8-7-.
What are the key properties of 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one?
2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one has a molecular weight of 212.68 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-chloro-3-methylbut-2-en-2-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 170048420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).