1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one

C12H7N5O10 — CID 125115055

IUPAC1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one
SMILESCOc1c([N+](=O)[O-])cc(-n2cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7N5O10/c1-27-12-7(14(19)20)2-6(3-8(12)15(21)22)13-4-9(16(23)24)11(18)10(5-13)17(25)26/h2-5H,1H3
InChIKeyZYGBREUSODHDCF-UHFFFAOYSA-N
MW381.21 g/mol
LogP1.48
Rot. Bonds6

About 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one

1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one (PubChem CID 125115055) has the molecular formula C12H7N5O10 and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one
PubChem CID125115055
Molecular FormulaC12H7N5O10
Molecular Weight381.21 g/mol
Exact Mass381.02
IUPAC Name1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one
SMILESCOc1c([N+](=O)[O-])cc(-n2cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H7N5O10/c1-27-12-7(14(19)20)2-6(3-8(12)15(21)22)13-4-9(16(23)24)11(18)10(5-13)17(25)26/h2-5H,1H3
InChIKeyZYGBREUSODHDCF-UHFFFAOYSA-N
XLogP1.48
TPSA203.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-(4-methoxy-3,5-dinitrophenyl)isoindole-1,3-dione
CID 168519853
4-amino-5-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
1-(methylamino)-3,5-dinitropyridin-4-one
CID 164703705
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
methyl 3-amino-4-cyano-1-(4-methoxy-3,5-dinitrophenyl)pyrrole-2-carboxylate
CID 168550176
5-chloro-2-methoxy-3-nitrobenzoic acid
CID 43449069
3-iodo-4-methoxy-5-nitrobenzenesulfonyl chloride
CID 172969413
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one?
The IUPAC name of 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one (CID 125115055) is 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one.
What is the SMILES notation for 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one?
The canonical SMILES for 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one is COc1c([N+](=O)[O-])cc(-n2cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one?
The InChIKey is ZYGBREUSODHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O10/c1-27-12-7(14(19)20)2-6(3-8(12)15(21)22)13-4-9(16(23)24)11(18)10(5-13)17(25)26/h2-5H,1H3.
What are the key properties of 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one?
1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one has a molecular weight of 381.21 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dinitrophenyl)-3,5-dinitropyridin-4-one is sourced from PubChem (CID 125115055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).