1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene

C16H17NO3 — CID 145045156

IUPAC1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
SMILESCOc1cccc(Cc2cc(C)c([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H17NO3/c1-11-8-16(17(18)19)12(2)7-14(11)9-13-5-4-6-15(10-13)20-3/h4-8,10H,9H2,1-3H3
InChIKeyXAKSKQCJCHNKII-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.81
Rot. Bonds4

About 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene

1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene (PubChem CID 145045156) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
PubChem CID145045156
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
SMILESCOc1cccc(Cc2cc(C)c([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C16H17NO3/c1-11-8-16(17(18)19)12(2)7-14(11)9-13-5-4-6-15(10-13)20-3/h4-8,10H,9H2,1-3H3
InChIKeyXAKSKQCJCHNKII-UHFFFAOYSA-N
XLogP3.81
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.81
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

ethane;2-[(3-methoxyphenyl)methyl]-1-methyl-4-nitrobenzene
CID 142085537
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
1-(2,5-dimethyl-4-nitrophenyl)-N-methoxymethanamine
CID 129053737
N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 86959786
N-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitroaniline
CID 107851184
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene (CID 145045156) is 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene is COc1cccc(Cc2cc(C)c([N+](=O)[O-])cc2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene?
The InChIKey is XAKSKQCJCHNKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-8-16(17(18)19)12(2)7-14(11)9-13-5-4-6-15(10-13)20-3/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene?
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene has a molecular weight of 271.32 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 145045156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).