N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C17H13ClN4O4 — CID 2084381

IUPACN-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O4/c18-12-3-1-11(2-4-12)8-19-16(23)9-21-10-20-15-7-13(22(25)26)5-6-14(15)17(21)24/h1-7,10H,8-9H2,(H,19,23)
InChIKeyXHISYPMGPLCLAF-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.27
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 2084381) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID2084381
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC NameN-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O4/c18-12-3-1-11(2-4-12)8-19-16(23)9-21-10-20-15-7-13(22(25)26)5-6-14(15)17(21)24/h1-7,10H,8-9H2,(H,19,23)
InChIKeyXHISYPMGPLCLAF-UHFFFAOYSA-N
XLogP2.27
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.27
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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Related Compounds

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
N-[(E)-[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 166173213
N-cyclopropyl-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 5131642
N-(3,3-diphenylpropyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2540751
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
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 8536635
N-(2-tert-butylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 2485179
2-(6-chloro-4-oxoquinazolin-3-yl)-N-(4-nitrophenyl)acetamide
CID 8536853
N-(cyclopentylcarbamoyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
CID 4636840

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 2084381) is N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is XHISYPMGPLCLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c18-12-3-1-11(2-4-12)8-19-16(23)9-21-10-20-15-7-13(22(25)26)5-6-14(15)17(21)24/h1-7,10H,8-9H2,(H,19,23).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 372.77 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2084381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).