N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide

C12H16N2O5 — CID 65461021

IUPACN-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
SMILESCOC(CNC(=O)c1cc(C)ccc1[N+](=O)[O-])OC
InChIInChI=1S/C12H16N2O5/c1-8-4-5-10(14(16)17)9(6-8)12(15)13-7-11(18-2)19-3/h4-6,11H,7H2,1-3H3,(H,13,15)
InChIKeyDVIOXDYHFJBPCV-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.25
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide

N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide (PubChem CID 65461021) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
PubChem CID65461021
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC NameN-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide
SMILESCOC(CNC(=O)c1cc(C)ccc1[N+](=O)[O-])OC
InChIInChI=1S/C12H16N2O5/c1-8-4-5-10(14(16)17)9(6-8)12(15)13-7-11(18-2)19-3/h4-6,11H,7H2,1-3H3,(H,13,15)
InChIKeyDVIOXDYHFJBPCV-UHFFFAOYSA-N
XLogP1.25
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-(3,3-difluoro-2-hydroxypropyl)-5-methyl-2-nitrobenzamide
CID 103769701
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
CID 106287129
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
N-[2-(2-hydroxyethyl)pentyl]-5-methyl-2-nitrobenzamide
CID 103725717
N-[3-(2-bromoethoxy)propyl]-5-methyl-2-nitrobenzamide
CID 106307487
N-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-nitrobenzamide
CID 79027526
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
methyl 2-(2,2-dimethoxyethylcarbamoyl)-4-nitrobenzoate
CID 174555937
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
5-methyl-2-nitro-N-(piperidin-4-ylmethyl)benzamide
CID 65461649
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide (CID 65461021) is N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide is COC(CNC(=O)c1cc(C)ccc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide?
The InChIKey is DVIOXDYHFJBPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8-4-5-10(14(16)17)9(6-8)12(15)13-7-11(18-2)19-3/h4-6,11H,7H2,1-3H3,(H,13,15).
What are the key properties of N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide?
N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide has a molecular weight of 268.27 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 65461021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).