N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide

C17H16N2O4 — CID 23995211

IUPACN-(2-methylphenyl)-4-nitro-N-propanoylbenzamide
SMILESCCC(=O)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C
InChIInChI=1S/C17H16N2O4/c1-3-16(20)18(15-7-5-4-6-12(15)2)17(21)13-8-10-14(11-9-13)19(22)23/h4-11H,3H2,1-2H3
InChIKeyHXGGOAXTKDFRQN-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.49
Rot. Bonds4

About N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide

N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide (PubChem CID 23995211) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-4-nitro-N-propanoylbenzamide
PubChem CID23995211
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC NameN-(2-methylphenyl)-4-nitro-N-propanoylbenzamide
SMILESCCC(=O)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C
InChIInChI=1S/C17H16N2O4/c1-3-16(20)18(15-7-5-4-6-12(15)2)17(21)13-8-10-14(11-9-13)19(22)23/h4-11H,3H2,1-2H3
InChIKeyHXGGOAXTKDFRQN-UHFFFAOYSA-N
XLogP3.49
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
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-methyl-N-[(2-methylphenyl)methyl]-4-nitrobenzamide
CID 27827757
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
CID 844902
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
2-[N-(4,5-dihydro-1,3-thiazol-2-yl)-2-methylanilino]-1-(4-nitrophenyl)ethanone
CID 34882951
N'-[2-hydroxy-2,2-bis(2-methylphenyl)acetyl]-4-nitro-N-phenylbenzohydrazide
CID 1494298
N-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(4-nitrophenyl)aniline
CID 142549866
N-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
ethyl N-(ethoxycarbonylamino)-N-(4-nitrobenzoyl)carbamate
CID 135033411
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
N-methyl-N-(2-methylphenyl)-3,4-dinitrobenzamide
CID 54159508
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide?
The IUPAC name of N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide (CID 23995211) is N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide.
What is the SMILES notation for N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide?
The canonical SMILES for N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide is CCC(=O)N(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1C.
What is the InChIKey of N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide?
The InChIKey is HXGGOAXTKDFRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-16(20)18(15-7-5-4-6-12(15)2)17(21)13-8-10-14(11-9-13)19(22)23/h4-11H,3H2,1-2H3.
What are the key properties of N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide?
N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide has a molecular weight of 312.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-4-nitro-N-propanoylbenzamide is sourced from PubChem (CID 23995211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).