N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide

C16H15N3O4 — CID 87006002

IUPACN-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C16H15N3O4/c1-9-5-4-8-12(13(9)15(17)20)18-16(21)11-7-3-6-10(2)14(11)19(22)23/h3-8H,1-2H3,(H2,17,20)(H,18,21)
InChIKeyJMPGAFUEJCGVNW-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.56
Rot. Bonds4

About N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide

N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide (PubChem CID 87006002) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide
PubChem CID87006002
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC NameN-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C16H15N3O4/c1-9-5-4-8-12(13(9)15(17)20)18-16(21)11-7-3-6-10(2)14(11)19(22)23/h3-8H,1-2H3,(H2,17,20)(H,18,21)
InChIKeyJMPGAFUEJCGVNW-UHFFFAOYSA-N
XLogP2.56
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.56
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-(2-bromo-4-methylphenyl)-3-methyl-2-nitrobenzamide
CID 7929827
N-(2,4-dichlorophenyl)-3-methyl-2-nitrobenzamide
CID 5070149
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-(2-fluoro-4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 64793485
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267889
N-(3,4-difluorophenyl)-3-methyl-2-nitrobenzamide
CID 890522
3-acetamido-2-nitrobenzamide
CID 142159478
N'-tert-butyl-3-methyl-2-nitrobenzohydrazide
CID 141375033
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-amino-2-methylpropan-2-yl)-3-methyl-2-nitrobenzamide
CID 63193492

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide (CID 87006002) is N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide is Cc1cccc(NC(=O)c2cccc(C)c2[N+](=O)[O-])c1C(N)=O.
What is the InChIKey of N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide?
The InChIKey is JMPGAFUEJCGVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-9-5-4-8-12(13(9)15(17)20)18-16(21)11-7-3-6-10(2)14(11)19(22)23/h3-8H,1-2H3,(H2,17,20)(H,18,21).
What are the key properties of N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide?
N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide has a molecular weight of 313.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 87006002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).