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

C14H16N4O4 — CID 2477447

IUPACN-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H16N4O4/c1-14(2,3)16-12(19)7-17-8-15-11-6-9(18(21)22)4-5-10(11)13(17)20/h4-6,8H,7H2,1-3H3,(H,16,19)
InChIKeyZBEQUWHNSVKCCL-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.22
Rot. Bonds3

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

N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 2477447) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID2477447
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H16N4O4/c1-14(2,3)16-12(19)7-17-8-15-11-6-9(18(21)22)4-5-10(11)13(17)20/h4-6,8H,7H2,1-3H3,(H,16,19)
InChIKeyZBEQUWHNSVKCCL-UHFFFAOYSA-N
XLogP1.22
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.22
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-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 2477447) is N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CC(C)(C)NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is ZBEQUWHNSVKCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-14(2,3)16-12(19)7-17-8-15-11-6-9(18(21)22)4-5-10(11)13(17)20/h4-6,8H,7H2,1-3H3,(H,16,19).
What are the key properties of N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 304.31 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2477447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).