1,8-dimethyl-3,5,7-trinitroquinolin-2-one

C11H8N4O7 — CID 102109905

IUPAC1,8-dimethyl-3,5,7-trinitroquinolin-2-one
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cc([N+](=O)[O-])c(=O)n(C)c12
InChIInChI=1S/C11H8N4O7/c1-5-7(13(17)18)4-8(14(19)20)6-3-9(15(21)22)11(16)12(2)10(5)6/h3-4H,1-2H3
InChIKeyHLDDRGOIDFMGFJ-UHFFFAOYSA-N
MW308.21 g/mol
LogP1.57
Rot. Bonds3

About 1,8-dimethyl-3,5,7-trinitroquinolin-2-one

1,8-dimethyl-3,5,7-trinitroquinolin-2-one (PubChem CID 102109905) has the molecular formula C11H8N4O7 and a molecular weight of 308.21 g/mol. Its IUPAC name is 1,8-dimethyl-3,5,7-trinitroquinolin-2-one.

Molecular Properties

Compound Name1,8-dimethyl-3,5,7-trinitroquinolin-2-one
PubChem CID102109905
Molecular FormulaC11H8N4O7
Molecular Weight308.21 g/mol
Exact Mass308.04
IUPAC Name1,8-dimethyl-3,5,7-trinitroquinolin-2-one
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cc([N+](=O)[O-])c(=O)n(C)c12
InChIInChI=1S/C11H8N4O7/c1-5-7(13(17)18)4-8(14(19)20)6-3-9(15(21)22)11(16)12(2)10(5)6/h3-4H,1-2H3
InChIKeyHLDDRGOIDFMGFJ-UHFFFAOYSA-N
XLogP1.57
TPSA151.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

5-bromo-1-methyl-3-nitroquinolin-2-one
CID 162754059
1,4-dimethyl-5-nitroquinoxaline-2,3-dione
CID 177185302
7-amino-8,9-dimethyl-6-nitrocarbazol-3-ol
CID 71415856
2-methyl-1,3,5-trinitrobenzene
CID 87172748
ethane;3-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 170584721
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4-methyl-3,5-dinitroaniline
CID 29574
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
4-butoxy-3-chloro-1-methyl-6,8-dinitroquinolin-2-one
CID 166440012
sodium 4-methyl-3,5-dinitrobenzenesulfonate
CID 14323984
3-fluoro-4-methyl-5-nitrobenzenesulfonyl fluoride
CID 122236054
CID 131880892
CID 131880892

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethyl-3,5,7-trinitroquinolin-2-one?
The IUPAC name of 1,8-dimethyl-3,5,7-trinitroquinolin-2-one (CID 102109905) is 1,8-dimethyl-3,5,7-trinitroquinolin-2-one.
What is the SMILES notation for 1,8-dimethyl-3,5,7-trinitroquinolin-2-one?
The canonical SMILES for 1,8-dimethyl-3,5,7-trinitroquinolin-2-one is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c2cc([N+](=O)[O-])c(=O)n(C)c12.
What is the InChIKey of 1,8-dimethyl-3,5,7-trinitroquinolin-2-one?
The InChIKey is HLDDRGOIDFMGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O7/c1-5-7(13(17)18)4-8(14(19)20)6-3-9(15(21)22)11(16)12(2)10(5)6/h3-4H,1-2H3.
What are the key properties of 1,8-dimethyl-3,5,7-trinitroquinolin-2-one?
1,8-dimethyl-3,5,7-trinitroquinolin-2-one has a molecular weight of 308.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethyl-3,5,7-trinitroquinolin-2-one is sourced from PubChem (CID 102109905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).