N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C16H11BrN4O4 — CID 2084409

IUPACN-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O4/c17-10-1-3-11(4-2-10)19-15(22)8-20-9-18-14-7-12(21(24)25)5-6-13(14)16(20)23/h1-7,9H,8H2,(H,19,22)
InChIKeyJGAOFDNVHTTXOM-UHFFFAOYSA-N
MW403.19 g/mol
LogP2.71
Rot. Bonds4

About N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 2084409) has the molecular formula C16H11BrN4O4 and a molecular weight of 403.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID2084409
Molecular FormulaC16H11BrN4O4
Molecular Weight403.19 g/mol
Exact Mass402.00
IUPAC NameN-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN4O4/c17-10-1-3-11(4-2-10)19-15(22)8-20-9-18-14-7-12(21(24)25)5-6-13(14)16(20)23/h1-7,9H,8H2,(H,19,22)
InChIKeyJGAOFDNVHTTXOM-UHFFFAOYSA-N
XLogP2.71
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.19
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 2084409) is N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is JGAOFDNVHTTXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O4/c17-10-1-3-11(4-2-10)19-15(22)8-20-9-18-14-7-12(21(24)25)5-6-13(14)16(20)23/h1-7,9H,8H2,(H,19,22).
What are the key properties of N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 403.19 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2084409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).