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

C14H16N4O4 — CID 3933084

IUPACN-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCCCNC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H16N4O4/c1-2-3-6-15-13(19)8-17-9-16-12-7-10(18(21)22)4-5-11(12)14(17)20/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,19)
InChIKeySAQZJGCTASPWDL-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.22
Rot. Bonds6

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

N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 3933084) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID3933084
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC NameN-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCCCNC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H16N4O4/c1-2-3-6-15-13(19)8-17-9-16-12-7-10(18(21)22)4-5-11(12)14(17)20/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,19)
InChIKeySAQZJGCTASPWDL-UHFFFAOYSA-N
XLogP1.22
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 9464587
N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2084381
N-butyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 2286297
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-(tert-butylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3527118
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4034361
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 3933084) is N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is CCCCNC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is SAQZJGCTASPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-2-3-6-15-13(19)8-17-9-16-12-7-10(18(21)22)4-5-11(12)14(17)20/h4-5,7,9H,2-3,6,8H2,1H3,(H,15,19).
What are the key properties of N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 304.31 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 3933084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).