4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

C17H13ClN4O4 — CID 135893643

IUPAC4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O4/c1-21(17(24)12-7-6-10(18)8-14(12)22(25)26)9-15-19-13-5-3-2-4-11(13)16(23)20-15/h2-8H,9H2,1H3,(H,19,20,23)
InChIKeyZSXZOOQHTYPIID-UHFFFAOYSA-N
MW372.77 g/mol
LogP2.76
Rot. Bonds4

About 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide

4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (PubChem CID 135893643) has the molecular formula C17H13ClN4O4 and a molecular weight of 372.77 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
PubChem CID135893643
Molecular FormulaC17H13ClN4O4
Molecular Weight372.77 g/mol
Exact Mass372.06
IUPAC Name4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
SMILESCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13ClN4O4/c1-21(17(24)12-7-6-10(18)8-14(12)22(25)26)9-15-19-13-5-3-2-4-11(13)16(23)20-15/h2-8H,9H2,1H3,(H,19,20,23)
InChIKeyZSXZOOQHTYPIID-UHFFFAOYSA-N
XLogP2.76
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738052
N,2-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5-sulfamoylbenzamide
CID 135971119
2-methoxy-N-methyl-4-methylsulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135622288
3-(4-methoxy-2-nitrophenyl)-1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 135949290
N-benzyl-2,5-dichloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738069
N,2,5-trimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-propan-2-ylpyrrole-3-carboxamide
CID 135877066
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135697663
3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
(2S)-2-(4-chlorophenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135898154
2,4-dichloro-N-[2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 135953923

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The IUPAC name of 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide (CID 135893643) is 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide.
What is the SMILES notation for 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The canonical SMILES for 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
The InChIKey is ZSXZOOQHTYPIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O4/c1-21(17(24)12-7-6-10(18)8-14(12)22(25)26)9-15-19-13-5-3-2-4-11(13)16(23)20-15/h2-8H,9H2,1H3,(H,19,20,23).
What are the key properties of 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide?
4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide has a molecular weight of 372.77 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide is sourced from PubChem (CID 135893643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).