1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene

C12H17NO3 — CID 57080324

IUPAC1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1CC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-12(2,3)8-9-5-6-10(13(14)15)7-11(9)16-4/h5-7H,8H2,1-4H3
InChIKeyBEPVTLNDUJVCRW-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.19
Rot. Bonds3

About 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene

1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene (PubChem CID 57080324) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
PubChem CID57080324
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene
SMILESCOc1cc([N+](=O)[O-])ccc1CC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-12(2,3)8-9-5-6-10(13(14)15)7-11(9)16-4/h5-7H,8H2,1-4H3
InChIKeyBEPVTLNDUJVCRW-UHFFFAOYSA-N
XLogP3.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.19
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

azane;2-(2-methoxy-4-nitrophenyl)ethanamine
CID 19827481
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011
2-methoxy-4-nitrobenzenethiol
CID 22148741
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
(2-ethyl-5-nitrophenyl)-(2-methoxyphenyl)methanamine
CID 43824948
N-(3,3-dimethylbutyl)-2-methoxy-5-nitroaniline
CID 55211790
N-butyl-2-methoxy-4-nitroaniline
CID 43720101

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene?
The IUPAC name of 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene (CID 57080324) is 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene is COc1cc([N+](=O)[O-])ccc1CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene?
The InChIKey is BEPVTLNDUJVCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)8-9-5-6-10(13(14)15)7-11(9)16-4/h5-7H,8H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene?
1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene has a molecular weight of 223.27 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2-methoxy-4-nitrobenzene is sourced from PubChem (CID 57080324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).