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

C17H13ClN4O4 — CID 2084942

IUPACN-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1
InChIInChI=1S/C17H13ClN4O4/c1-10-2-5-14(13(18)6-10)20-16(23)8-21-9-19-15-7-11(22(25)26)3-4-12(15)17(21)24/h2-7,9H,8H2,1H3,(H,20,23)
InChIKeyATHWUTJRYGMUKS-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.91
Rot. Bonds4

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

N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 2084942) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID2084942
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC NameN-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1
InChIInChI=1S/C17H13ClN4O4/c1-10-2-5-14(13(18)6-10)20-16(23)8-21-9-19-15-7-11(22(25)26)3-4-12(15)17(21)24/h2-7,9H,8H2,1H3,(H,20,23)
InChIKeyATHWUTJRYGMUKS-UHFFFAOYSA-N
XLogP2.91
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.91
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-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 2084942) is N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is Cc1ccc(NC(=O)Cn2cnc3cc([N+](=O)[O-])ccc3c2=O)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is ATHWUTJRYGMUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-10-2-5-14(13(18)6-10)20-16(23)8-21-9-19-15-7-11(22(25)26)3-4-12(15)17(21)24/h2-7,9H,8H2,1H3,(H,20,23).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 372.77 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2084942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).