1-(2,2-dimethoxyethyl)-2-nitrobenzene

C10H13NO4 — CID 10330783

IUPAC1-(2,2-dimethoxyethyl)-2-nitrobenzene
SMILESCOC(Cc1ccccc1[N+](=O)[O-])OC
InChIInChI=1S/C10H13NO4/c1-14-10(15-2)7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,7H2,1-2H3
InChIKeySFJXRPYEEMNGOJ-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.76
Rot. Bonds5

About 1-(2,2-dimethoxyethyl)-2-nitrobenzene

1-(2,2-dimethoxyethyl)-2-nitrobenzene (PubChem CID 10330783) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2-nitrobenzene
PubChem CID10330783
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name1-(2,2-dimethoxyethyl)-2-nitrobenzene
SMILESCOC(Cc1ccccc1[N+](=O)[O-])OC
InChIInChI=1S/C10H13NO4/c1-14-10(15-2)7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,7H2,1-2H3
InChIKeySFJXRPYEEMNGOJ-UHFFFAOYSA-N
XLogP1.76
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
N-(2,2-dimethoxyethyl)-1-(2-nitrophenyl)methanesulfonamide
CID 62967512
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl 2-(2-nitrophenyl)acetate
CID 520464
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
1-(2,2-dimethoxyethyl)-2-(2-nitro-1-phenylethyl)benzene
CID 10064288
2-(2-nitrophenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 66475379
methanol;(2-nitrophenyl)methanol
CID 70046885

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2-nitrobenzene?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2-nitrobenzene (CID 10330783) is 1-(2,2-dimethoxyethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2-nitrobenzene?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2-nitrobenzene is COC(Cc1ccccc1[N+](=O)[O-])OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2-nitrobenzene?
The InChIKey is SFJXRPYEEMNGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-10(15-2)7-8-5-3-4-6-9(8)11(12)13/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2-nitrobenzene?
1-(2,2-dimethoxyethyl)-2-nitrobenzene has a molecular weight of 211.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2-nitrobenzene is sourced from PubChem (CID 10330783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).