(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

C11H14ClN3O2 — CID 135860801

IUPAC(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCl)CCC/C2=N/O
InChIInChI=1S/C11H14ClN3O2/c1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7/h17H,2-6H2,1H3/b14-9-
InChIKeyCFVJHGSJTGSKJV-ZROIWOOFSA-N
MW255.70 g/mol
LogP1.31
Rot. Bonds2

About (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135860801) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
PubChem CID135860801
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCc1nc2n(c(=O)c1CCCl)CCC/C2=N/O
InChIInChI=1S/C11H14ClN3O2/c1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7/h17H,2-6H2,1H3/b14-9-
InChIKeyCFVJHGSJTGSKJV-ZROIWOOFSA-N
XLogP1.31
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (CID 135860801) is (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is Cc1nc2n(c(=O)c1CCCl)CCC/C2=N/O.
What is the InChIKey of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is CFVJHGSJTGSKJV-ZROIWOOFSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-7-8(4-5-12)11(16)15-6-2-3-9(14-17)10(15)13-7/h17H,2-6H2,1H3/b14-9-.
What are the key properties of (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
(9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 255.70 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-3-(2-chloroethyl)-9-hydroxyimino-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135860801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).