3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile

C16H10N4O4 — CID 133282842

IUPAC3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile
SMILESCc1cc(C#N)ccc1Oc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H10N4O4/c1-10-8-11(9-17)5-6-12(10)24-15-14(20(22)23)16(21)19-7-3-2-4-13(19)18-15/h2-8H,1H3
InChIKeyPIGKJRLNFAKTDD-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.58
Rot. Bonds3

About 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile

3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile (PubChem CID 133282842) has the molecular formula C16H10N4O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile.

Molecular Properties

Compound Name3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile
PubChem CID133282842
Molecular FormulaC16H10N4O4
Molecular Weight322.28 g/mol
Exact Mass322.07
IUPAC Name3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile
SMILESCc1cc(C#N)ccc1Oc1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C16H10N4O4/c1-10-8-11(9-17)5-6-12(10)24-15-14(20(22)23)16(21)19-7-3-2-4-13(19)18-15/h2-8H,1H3
InChIKeyPIGKJRLNFAKTDD-UHFFFAOYSA-N
XLogP2.58
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-(2-methoxyphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 56811205
2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46634596
2-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55522452
3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one
CID 133287394
3-nitro-2-pyridin-3-yloxypyrido[1,2-a]pyrimidin-4-one
CID 42943726
3-methyl-4-(3-nitrophenoxy)benzonitrile
CID 54915744
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-ethylprop-2-enamide
CID 3801121
4-(2-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 42885343
[2-(2,4-dimethylphenoxy)imidazo[1,2-a]pyridin-3-yl]methanol
CID 43478501
2-(2,4-difluorophenoxy)-3-nitroimidazo[1,2-a]pyridine
CID 51245760
2-cyano-3-[2-(2,4-dimethylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3364212

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile?
The IUPAC name of 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile (CID 133282842) is 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile.
What is the SMILES notation for 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile?
The canonical SMILES for 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile is Cc1cc(C#N)ccc1Oc1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile?
The InChIKey is PIGKJRLNFAKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O4/c1-10-8-11(9-17)5-6-12(10)24-15-14(20(22)23)16(21)19-7-3-2-4-13(19)18-15/h2-8H,1H3.
What are the key properties of 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile?
3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile has a molecular weight of 322.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile is sourced from PubChem (CID 133282842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).