2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C17H11Cl2N3O3 — CID 9027074

IUPAC2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(/C(Cl)=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc(=O)n12
InChIInChI=1S/C17H11Cl2N3O3/c1-10-3-2-4-16-20-14(9-17(23)21(10)16)13(19)7-11-5-6-12(18)15(8-11)22(24)25/h2-9H,1H3/b13-7-
InChIKeyWLNUUXKYWRTHAU-QPEQYQDCSA-N
MW376.20 g/mol
LogP4.30
Rot. Bonds3

About 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9027074) has the molecular formula C17H11Cl2N3O3 and a molecular weight of 376.20 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9027074
Molecular FormulaC17H11Cl2N3O3
Molecular Weight376.20 g/mol
Exact Mass375.02
IUPAC Name2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(/C(Cl)=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc(=O)n12
InChIInChI=1S/C17H11Cl2N3O3/c1-10-3-2-4-16-20-14(9-17(23)21(10)16)13(19)7-11-5-6-12(18)15(8-11)22(24)25/h2-9H,1H3/b13-7-
InChIKeyWLNUUXKYWRTHAU-QPEQYQDCSA-N
XLogP4.30
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9027074) is 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(/C(Cl)=C/c3ccc(Cl)c([N+](=O)[O-])c3)cc(=O)n12.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WLNUUXKYWRTHAU-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H11Cl2N3O3/c1-10-3-2-4-16-20-14(9-17(23)21(10)16)13(19)7-11-5-6-12(18)15(8-11)22(24)25/h2-9H,1H3/b13-7-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 376.20 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-chloro-3-nitrophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9027074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).