3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

C14H11BrN4O5 — CID 146338228

IUPAC3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILESCc1nc2cc(Br)cc([N+](=O)[O-])c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C14H11BrN4O5/c1-6-16-8-4-7(15)5-10(19(23)24)12(8)14(22)18(6)9-2-3-11(20)17-13(9)21/h4-5,9H,2-3H2,1H3,(H,17,20,21)
InChIKeyGEEBORXFYQPHKJ-UHFFFAOYSA-N
MW395.17 g/mol
LogP1.35
Rot. Bonds2

About 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione

3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (PubChem CID 146338228) has the molecular formula C14H11BrN4O5 and a molecular weight of 395.17 g/mol. Its IUPAC name is 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
PubChem CID146338228
Molecular FormulaC14H11BrN4O5
Molecular Weight395.17 g/mol
Exact Mass393.99
IUPAC Name3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
SMILESCc1nc2cc(Br)cc([N+](=O)[O-])c2c(=O)n1C1CCC(=O)NC1=O
InChIInChI=1S/C14H11BrN4O5/c1-6-16-8-4-7(15)5-10(19(23)24)12(8)14(22)18(6)9-2-3-11(20)17-13(9)21/h4-5,9H,2-3H2,1H3,(H,17,20,21)
InChIKeyGEEBORXFYQPHKJ-UHFFFAOYSA-N
XLogP1.35
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 51.35
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 144585990
3-(2-methyl-6-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 68728143
3-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235686
(3S)-3-deuterio-3-(2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 90336474
(3R)-3-(5-amino-7-fluoro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146338076
5-amino-3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazoline-7-carbonitrile
CID 146338206
3-(5-hydroxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146598490
3-(2-methyl-4-oxo-5-prop-1-ynylquinazolin-3-yl)piperidine-2,6-dione
CID 155178271
3-(7-chloro-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 25235872
3-(6-methoxy-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 167418527
3-[6-(aminomethyl)-2-methyl-4-oxothieno[3,2-d]pyrimidin-3-yl]piperidine-2,6-dione
CID 139536265
(3R)-3-(5-cycloheptyliodanuidyl-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 164567289

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The IUPAC name of 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione (CID 146338228) is 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is Cc1nc2cc(Br)cc([N+](=O)[O-])c2c(=O)n1C1CCC(=O)NC1=O.
What is the InChIKey of 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
The InChIKey is GEEBORXFYQPHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O5/c1-6-16-8-4-7(15)5-10(19(23)24)12(8)14(22)18(6)9-2-3-11(20)17-13(9)21/h4-5,9H,2-3H2,1H3,(H,17,20,21).
What are the key properties of 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione?
3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione has a molecular weight of 395.17 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione is sourced from PubChem (CID 146338228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).