N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide

C14H18N2O3 — CID 78800410

IUPACN-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
SMILESC=C(C)CN(CC)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H18N2O3/c1-5-15(9-10(2)3)14(17)12-7-6-8-13(11(12)4)16(18)19/h6-8H,2,5,9H2,1,3-4H3
InChIKeySMECOAVWFQRQFG-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.94
Rot. Bonds5

About N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide

N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide (PubChem CID 78800410) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
PubChem CID78800410
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
SMILESC=C(C)CN(CC)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H18N2O3/c1-5-15(9-10(2)3)14(17)12-7-6-8-13(11(12)4)16(18)19/h6-8H,2,5,9H2,1,3-4H3
InChIKeySMECOAVWFQRQFG-UHFFFAOYSA-N
XLogP2.94
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 113469119
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 111758398
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
N-ethyl-2-hydroxy-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 103799970
2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 79264889
N-(4-hydroxyphenyl)-N,2-dimethyl-3-nitrobenzamide
CID 28739109
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
The IUPAC name of N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide (CID 78800410) is N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
The canonical SMILES for N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide is C=C(C)CN(CC)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
The InChIKey is SMECOAVWFQRQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-5-15(9-10(2)3)14(17)12-7-6-8-13(11(12)4)16(18)19/h6-8H,2,5,9H2,1,3-4H3.
What are the key properties of N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide?
N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide has a molecular weight of 262.31 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide is sourced from PubChem (CID 78800410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).