N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

C17H12N4O6 — CID 7227348

IUPACN-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12N4O6/c22-16(19-10-1-4-14-15(5-10)27-9-26-14)7-20-8-18-13-3-2-11(21(24)25)6-12(13)17(20)23/h1-6,8H,7,9H2,(H,19,22)
InChIKeyFPCUVQKSXMYDOP-UHFFFAOYSA-N
MW368.31 g/mol
LogP1.67
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 7227348) has the molecular formula C17H12N4O6 and a molecular weight of 368.31 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID7227348
Molecular FormulaC17H12N4O6
Molecular Weight368.31 g/mol
Exact Mass368.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H12N4O6/c22-16(19-10-1-4-14-15(5-10)27-9-26-14)7-20-8-18-13-3-2-11(21(24)25)6-12(13)17(20)23/h1-6,8H,7,9H2,(H,19,22)
InChIKeyFPCUVQKSXMYDOP-UHFFFAOYSA-N
XLogP1.67
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-(3,4-dichlorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84601847
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-nitrophenyl)acetamide
CID 8536853
N-(5-methyl-1,2-oxazol-3-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227243
2-(6-nitro-4-oxoquinazolin-3-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 51286316
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 714396
ethyl 4-[[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 4850916
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(3-nitrophenyl)acetamide
CID 9355985
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
N-cyclopentyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227373
N-(3-morpholin-4-ylsulfonylphenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55307287
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
N-(2-fluorophenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4826132

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (CID 7227348) is N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is FPCUVQKSXMYDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O6/c22-16(19-10-1-4-14-15(5-10)27-9-26-14)7-20-8-18-13-3-2-11(21(24)25)6-12(13)17(20)23/h1-6,8H,7,9H2,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 368.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 7227348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).