N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide

C17H12ClN3O4 — CID 59756614

IUPACN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C17H12ClN3O4/c1-9-6-11(21(24)25)2-3-12(9)17(23)20-15-7-10-4-5-19-16(22)13(10)8-14(15)18/h2-8H,1H3,(H,19,22)(H,20,23)
InChIKeyPXZYJYQEHXMWBJ-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.65
Rot. Bonds3

About N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide

N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide (PubChem CID 59756614) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide
PubChem CID59756614
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC NameN-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIInChI=1S/C17H12ClN3O4/c1-9-6-11(21(24)25)2-3-12(9)17(23)20-15-7-10-4-5-19-16(22)13(10)8-14(15)18/h2-8H,1H3,(H,19,22)(H,20,23)
InChIKeyPXZYJYQEHXMWBJ-UHFFFAOYSA-N
XLogP3.65
TPSA105.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(6-chloropyrazin-2-yl)-2-methyl-4-nitrobenzamide
CID 104820032
7-chloro-6-(fluoroamino)-2H-isoquinolin-1-one
CID 138529047
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
N-(2-chloro-5-nitrophenyl)-3,4-dimethylbenzamide
CID 867680
3-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135
4-hydroxy-5-[(2-methyl-4-nitrobenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 57198974
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
N-(2-chloro-4-nitrophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 23853374
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide (CID 59756614) is N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl.
What is the InChIKey of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide?
The InChIKey is PXZYJYQEHXMWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c1-9-6-11(21(24)25)2-3-12(9)17(23)20-15-7-10-4-5-19-16(22)13(10)8-14(15)18/h2-8H,1H3,(H,19,22)(H,20,23).
What are the key properties of N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide?
N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide has a molecular weight of 357.75 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-oxo-2H-isoquinolin-6-yl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 59756614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).