N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C17H13N5O7 — CID 4034361

IUPACN-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C17H13N5O7/c1-29-15-5-3-11(22(27)28)7-14(15)19-16(23)8-20-9-18-13-6-10(21(25)26)2-4-12(13)17(20)24/h2-7,9H,8H2,1H3,(H,19,23)
InChIKeyDGDHASCTLQIARH-UHFFFAOYSA-N
MW399.32 g/mol
LogP1.86
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 4034361) has the molecular formula C17H13N5O7 and a molecular weight of 399.32 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID4034361
Molecular FormulaC17H13N5O7
Molecular Weight399.32 g/mol
Exact Mass399.08
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C17H13N5O7/c1-29-15-5-3-11(22(27)28)7-14(15)19-16(23)8-20-9-18-13-6-10(21(25)26)2-4-12(13)17(20)24/h2-7,9H,8H2,1H3,(H,19,23)
InChIKeyDGDHASCTLQIARH-UHFFFAOYSA-N
XLogP1.86
TPSA159.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 55582449
N-(2,5-diethoxyphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465483
N-(5-chloro-2-methoxyphenyl)-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 7227403
N-(2,6-dimethylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602357
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
N-(2-methoxy-4-nitrophenyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594223
N-(4-methylsulfonylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55465478
N,N-dimethyl-4-[[2-(7-nitro-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 55308132
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 55357113
2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 30935973
N-[(3-methoxyphenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 84602329
N-butyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 3933084

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 4034361) is N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is DGDHASCTLQIARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O7/c1-29-15-5-3-11(22(27)28)7-14(15)19-16(23)8-20-9-18-13-6-10(21(25)26)2-4-12(13)17(20)24/h2-7,9H,8H2,1H3,(H,19,23).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 399.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 4034361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).