N-(2,2-dimethoxyethyl)-4-nitroaniline

C10H14N2O4 — CID 19371061

IUPACN-(2,2-dimethoxyethyl)-4-nitroaniline
SMILESCOC(CNc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C10H14N2O4/c1-15-10(16-2)7-11-8-3-5-9(6-4-8)12(13)14/h3-6,10-11H,7H2,1-2H3
InChIKeyQJCFDIOJWHIBKU-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.63
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-4-nitroaniline

N-(2,2-dimethoxyethyl)-4-nitroaniline (PubChem CID 19371061) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-nitroaniline
PubChem CID19371061
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC NameN-(2,2-dimethoxyethyl)-4-nitroaniline
SMILESCOC(CNc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C10H14N2O4/c1-15-10(16-2)7-11-8-3-5-9(6-4-8)12(13)14/h3-6,10-11H,7H2,1-2H3
InChIKeyQJCFDIOJWHIBKU-UHFFFAOYSA-N
XLogP1.63
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.63
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

methyl 2-methyl-3-(4-nitroanilino)propanoate
CID 15530433
(2R)-1-(4-nitroanilino)propan-2-ol
CID 7601843
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
N-(2-methylsulfanylpropyl)-4-nitroaniline
CID 115899131
4,4-dimethyl-2-[(4-nitroanilino)methyl]pentanoic acid
CID 107475160
N-ethyl-4-[2-(4-nitrophenyl)hydrazinyl]aniline
CID 142912922
6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 174505277
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
N-(1-methoxy-2-methylpropan-2-yl)-4-nitroaniline
CID 115899030

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-nitroaniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-nitroaniline (CID 19371061) is N-(2,2-dimethoxyethyl)-4-nitroaniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-nitroaniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-nitroaniline is COC(CNc1ccc([N+](=O)[O-])cc1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-nitroaniline?
The InChIKey is QJCFDIOJWHIBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-15-10(16-2)7-11-8-3-5-9(6-4-8)12(13)14/h3-6,10-11H,7H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-nitroaniline?
N-(2,2-dimethoxyethyl)-4-nitroaniline has a molecular weight of 226.23 g/mol, XLogP of 1.63, 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)-4-nitroaniline is sourced from PubChem (CID 19371061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).