N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide

C12H16N2O4 — CID 2223736

IUPACN-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
SMILESCOCCCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O4/c1-9-10(5-3-6-11(9)14(16)17)12(15)13-7-4-8-18-2/h3,5-6H,4,7-8H2,1-2H3,(H,13,15)
InChIKeyYZTSGJOJDHLQMF-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.67
Rot. Bonds6

About N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide

N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide (PubChem CID 2223736) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
PubChem CID2223736
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC NameN-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
SMILESCOCCCNC(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H16N2O4/c1-9-10(5-3-6-11(9)14(16)17)12(15)13-7-4-8-18-2/h3,5-6H,4,7-8H2,1-2H3,(H,13,15)
InChIKeyYZTSGJOJDHLQMF-UHFFFAOYSA-N
XLogP1.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethoxypropyl)-2-methyl-3-nitrobenzamide
CID 2172330
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
methyl 6-[(2-methyl-3-nitrobenzoyl)amino]hexanoate
CID 31541051
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-(4-bromopentyl)-2-methyl-3-nitrobenzamide
CID 106130405
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
2-amino-N-(3-ethoxypropyl)-3-nitrobenzamide
CID 112696624
6-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]propyl]pyridine-3-carboxamide
CID 8990949

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide (CID 2223736) is N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide is COCCCNC(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide?
The InChIKey is YZTSGJOJDHLQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-9-10(5-3-6-11(9)14(16)17)12(15)13-7-4-8-18-2/h3,5-6H,4,7-8H2,1-2H3,(H,13,15).
What are the key properties of N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide?
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide has a molecular weight of 252.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 2223736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).