2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene

C14H13NO3 — CID 125478687

IUPAC2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
SMILESCOc1cccc(-c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C14H13NO3/c1-10-6-7-12(15(16)17)9-14(10)11-4-3-5-13(8-11)18-2/h3-9H,1-2H3
InChIKeyAUOXXRVDNTXRQZ-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.58
Rot. Bonds3

About 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene

2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene (PubChem CID 125478687) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
PubChem CID125478687
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
SMILESCOc1cccc(-c2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C14H13NO3/c1-10-6-7-12(15(16)17)9-14(10)11-4-3-5-13(8-11)18-2/h3-9H,1-2H3
InChIKeyAUOXXRVDNTXRQZ-UHFFFAOYSA-N
XLogP3.58
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.58
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-(3-methoxyphenyl)-1,4-dimethylbenzene
CID 66641424
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
CID 173253076
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
N-[2-(3-methoxyphenyl)-5-nitrophenyl]-4-methylbenzenesulfonamide
CID 139253973
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
1,3-dinitrobenzene;3-methoxyphenol
CID 174564755
5-(2-methyl-5-nitrophenyl)pyrimidine
CID 23503692

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene?
The IUPAC name of 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene (CID 125478687) is 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene is COc1cccc(-c2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene?
The InChIKey is AUOXXRVDNTXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-10-6-7-12(15(16)17)9-14(10)11-4-3-5-13(8-11)18-2/h3-9H,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene?
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene has a molecular weight of 243.26 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene is sourced from PubChem (CID 125478687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).