ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene

C17H21NO3 — CID 142085537

IUPACethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
SMILESCC.COc1cccc(Cc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C15H15NO3.C2H6/c1-11-6-7-14(16(17)18)10-13(11)8-12-4-3-5-15(9-12)19-2;1-2/h3-7,9-10H,8H2,1-2H3;1-2H3
InChIKeyRFRQQXXRVKRZSP-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.53
Rot. Bonds4

About ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene

ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene (PubChem CID 142085537) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Nameethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
PubChem CID142085537
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
SMILESCC.COc1cccc(Cc2cc([N+](=O)[O-])ccc2C)c1
InChIInChI=1S/C15H15NO3.C2H6/c1-11-6-7-14(16(17)18)10-13(11)8-12-4-3-5-15(9-12)19-2;1-2/h3-7,9-10H,8H2,1-2H3;1-2H3
InChIKeyRFRQQXXRVKRZSP-UHFFFAOYSA-N
XLogP4.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.53
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

4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
CID 145045156
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
CID 23657937
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
CID 159735063
N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022402
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene?
The IUPAC name of ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene (CID 142085537) is ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene.
What is the SMILES notation for ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene?
The canonical SMILES for ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene is CC.COc1cccc(Cc2cc([N+](=O)[O-])ccc2C)c1.
What is the InChIKey of ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene?
The InChIKey is RFRQQXXRVKRZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3.C2H6/c1-11-6-7-14(16(17)18)10-13(11)8-12-4-3-5-15(9-12)19-2;1-2/h3-7,9-10H,8H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene?
ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene has a molecular weight of 287.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene is sourced from PubChem (CID 142085537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).