N,N-diethyl-3-methyl-2-nitrobenzamide

C12H16N2O3 — CID 2186690

IUPACN,N-diethyl-3-methyl-2-nitrobenzamide
SMILESCCN(CC)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-4-13(5-2)12(15)10-8-6-7-9(3)11(10)14(16)17/h6-8H,4-5H2,1-3H3
InChIKeyZVWLBRHEBGHQSR-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.39
Rot. Bonds4

About N,N-diethyl-3-methyl-2-nitrobenzamide

N,N-diethyl-3-methyl-2-nitrobenzamide (PubChem CID 2186690) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N,N-diethyl-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN,N-diethyl-3-methyl-2-nitrobenzamide
PubChem CID2186690
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN,N-diethyl-3-methyl-2-nitrobenzamide
SMILESCCN(CC)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O3/c1-4-13(5-2)12(15)10-8-6-7-9(3)11(10)14(16)17/h6-8H,4-5H2,1-3H3
InChIKeyZVWLBRHEBGHQSR-UHFFFAOYSA-N
XLogP2.39
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.39
H-Bond Donors ≤ 50
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

2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
N-ethyl-3-methyl-2-nitro-N-prop-2-ynylbenzamide
CID 78971101
N,N-diethyl-3-(ethylamino)-2-nitrobenzamide
CID 115548208
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62818222
N-ethyl-3-methyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135848570
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
N,N-diethyl-2-fluoro-3-methylbenzamide
CID 80718588
silver 3-methyl-2-nitrobenzoate
CID 162078770
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
3-amino-N-ethyl-N-(2-ethylbutyl)-2-nitrobenzamide
CID 115548734

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-methyl-2-nitrobenzamide?
The IUPAC name of N,N-diethyl-3-methyl-2-nitrobenzamide (CID 2186690) is N,N-diethyl-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N,N-diethyl-3-methyl-2-nitrobenzamide?
The canonical SMILES for N,N-diethyl-3-methyl-2-nitrobenzamide is CCN(CC)C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-methyl-2-nitrobenzamide?
The InChIKey is ZVWLBRHEBGHQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-4-13(5-2)12(15)10-8-6-7-9(3)11(10)14(16)17/h6-8H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-methyl-2-nitrobenzamide?
N,N-diethyl-3-methyl-2-nitrobenzamide has a molecular weight of 236.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 2186690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).