N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide

C17H17BrN4O4 — CID 135838149

IUPACN-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2c(c(=O)[nH]1)-c1cc([N+](=O)[O-])c(Br)cc1CC2
InChIInChI=1S/C17H17BrN4O4/c1-17(2,3)15(24)21-16-19-11-5-4-8-6-10(18)12(22(25)26)7-9(8)13(11)14(23)20-16/h6-7H,4-5H2,1-3H3,(H2,19,20,21,23,24)
InChIKeyCISWFYGYXHEDOI-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.19
Rot. Bonds2

About N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide

N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide (PubChem CID 135838149) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide
PubChem CID135838149
Molecular FormulaC17H17BrN4O4
Molecular Weight421.25 g/mol
Exact Mass420.04
IUPAC NameN-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1nc2c(c(=O)[nH]1)-c1cc([N+](=O)[O-])c(Br)cc1CC2
InChIInChI=1S/C17H17BrN4O4/c1-17(2,3)15(24)21-16-19-11-5-4-8-6-10(18)12(22(25)26)7-9(8)13(11)14(23)20-16/h6-7H,4-5H2,1-3H3,(H2,19,20,21,23,24)
InChIKeyCISWFYGYXHEDOI-UHFFFAOYSA-N
XLogP3.19
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide?
The IUPAC name of N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide (CID 135838149) is N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1nc2c(c(=O)[nH]1)-c1cc([N+](=O)[O-])c(Br)cc1CC2.
What is the InChIKey of N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide?
The InChIKey is CISWFYGYXHEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-17(2,3)15(24)21-16-19-11-5-4-8-6-10(18)12(22(25)26)7-9(8)13(11)14(23)20-16/h6-7H,4-5H2,1-3H3,(H2,19,20,21,23,24).
What are the key properties of N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide?
N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide has a molecular weight of 421.25 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-bromo-9-nitro-1-oxo-5,6-dihydro-2H-benzo[f]quinazolin-3-yl)-2,2-dimethylpropanamide is sourced from PubChem (CID 135838149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).