3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

C14H12N4O8 — CID 144586036

IUPAC3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILESCc1nc2cccc([N+](=O)[O-])c2c(=O)n1C1(O)C(=O)NC(=O)C(O)C1O
InChIInChI=1S/C14H12N4O8/c1-5-15-6-3-2-4-7(18(25)26)8(6)12(22)17(5)14(24)10(20)9(19)11(21)16-13(14)23/h2-4,9-10,19-20,24H,1H3,(H,16,21,23)
InChIKeyLNQNVOXYOUJNNB-UHFFFAOYSA-N
MW364.27 g/mol
LogP-2.36
Rot. Bonds2

About 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (PubChem CID 144586036) has the molecular formula C14H12N4O8 and a molecular weight of 364.27 g/mol. Its IUPAC name is 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
PubChem CID144586036
Molecular FormulaC14H12N4O8
Molecular Weight364.27 g/mol
Exact Mass364.07
IUPAC Name3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILESCc1nc2cccc([N+](=O)[O-])c2c(=O)n1C1(O)C(=O)NC(=O)C(O)C1O
InChIInChI=1S/C14H12N4O8/c1-5-15-6-3-2-4-7(18(25)26)8(6)12(22)17(5)14(24)10(20)9(19)11(21)16-13(14)23/h2-4,9-10,19-20,24H,1H3,(H,16,21,23)
InChIKeyLNQNVOXYOUJNNB-UHFFFAOYSA-N
XLogP-2.36
TPSA184.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 90336474
ethane;3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144585990
4-[5-nitro-4-oxo-2-(trideuteriomethyl)quinazolin-3-yl]cyclohexane-1,3-dione
CID 157439553
methyl (4S)-5-amino-2,2,3,3,4-pentadeuterio-4-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)-5-oxopentanoate
CID 140856412
4-bromo-2-methyl-5-nitroquinazoline
CID 106584479
2-methyl-3-[(2-nitrophenyl)methylideneamino]quinazolin-4-one
CID 880262
4,5-dinitro-2H-phthalazin-1-one
CID 157320634
2-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]-3-nitrobenzamide
CID 7294909
1,5,9-trinitrotriphenylene
CID 86227277
2-chloro-N-methyl-5-nitroquinazolin-4-amine
CID 114693051
(3R)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)-3-methylpiperidine-2,6-dione
CID 24964387
2,5-dimethyl-3-[(3R)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]quinazolin-4-one
CID 58252799

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The IUPAC name of 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (CID 144586036) is 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.
What is the SMILES notation for 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The canonical SMILES for 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is Cc1nc2cccc([N+](=O)[O-])c2c(=O)n1C1(O)C(=O)NC(=O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The InChIKey is LNQNVOXYOUJNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O8/c1-5-15-6-3-2-4-7(18(25)26)8(6)12(22)17(5)14(24)10(20)9(19)11(21)16-13(14)23/h2-4,9-10,19-20,24H,1H3,(H,16,21,23).
What are the key properties of 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione has a molecular weight of 364.27 g/mol, XLogP of -2.36, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 144586036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).