4-methyl-3-nitro-N-propylbenzamide

C11H14N2O3 — CID 2057629

IUPAC4-methyl-3-nitro-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-3-6-12-11(14)9-5-4-8(2)10(7-9)13(15)16/h4-5,7H,3,6H2,1-2H3,(H,12,14)
InChIKeyAAVWYCNZVDPHJK-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.04
Rot. Bonds4

About 4-methyl-3-nitro-N-propylbenzamide

4-methyl-3-nitro-N-propylbenzamide (PubChem CID 2057629) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-propylbenzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-propylbenzamide
PubChem CID2057629
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-methyl-3-nitro-N-propylbenzamide
SMILESCCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-3-6-12-11(14)9-5-4-8(2)10(7-9)13(15)16/h4-5,7H,3,6H2,1-2H3,(H,12,14)
InChIKeyAAVWYCNZVDPHJK-UHFFFAOYSA-N
XLogP2.04
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
4-hydrazinyl-3-nitro-N-propylbenzamide
CID 62237139
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-propylbenzamide?
The IUPAC name of 4-methyl-3-nitro-N-propylbenzamide (CID 2057629) is 4-methyl-3-nitro-N-propylbenzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-propylbenzamide?
The canonical SMILES for 4-methyl-3-nitro-N-propylbenzamide is CCCNC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N-propylbenzamide?
The InChIKey is AAVWYCNZVDPHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-3-6-12-11(14)9-5-4-8(2)10(7-9)13(15)16/h4-5,7H,3,6H2,1-2H3,(H,12,14).
What are the key properties of 4-methyl-3-nitro-N-propylbenzamide?
4-methyl-3-nitro-N-propylbenzamide has a molecular weight of 222.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-nitro-N-propylbenzamide is sourced from PubChem (CID 2057629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).