1-methoxy-4-(6-methylheptyl)-2-nitrobenzene

C15H23NO3 — CID 154397159

IUPAC1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
SMILESCOc1ccc(CCCCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO3/c1-12(2)7-5-4-6-8-13-9-10-15(19-3)14(11-13)16(17)18/h9-12H,4-8H2,1-3H3
InChIKeyFCJKIVDXBYRJRQ-UHFFFAOYSA-N
MW265.35 g/mol
LogP4.36
Rot. Bonds8

About 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene

1-methoxy-4-(6-methylheptyl)-2-nitrobenzene (PubChem CID 154397159) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
PubChem CID154397159
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
SMILESCOc1ccc(CCCCCC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23NO3/c1-12(2)7-5-4-6-8-13-9-10-15(19-3)14(11-13)16(17)18/h9-12H,4-8H2,1-3H3
InChIKeyFCJKIVDXBYRJRQ-UHFFFAOYSA-N
XLogP4.36
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
1-(4-fluoro-3-nitrophenyl)-7-(4-methoxy-3-propan-2-yloxyphenyl)heptan-3-ol
CID 10550008
(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103650115
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
1-[(4-methoxy-3-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66218983
(2R)-2-[(4-methoxy-3-nitrophenyl)methoxy]propanoic acid
CID 104875231

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene?
The IUPAC name of 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene (CID 154397159) is 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene.
What is the SMILES notation for 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene?
The canonical SMILES for 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene is COc1ccc(CCCCCC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene?
The InChIKey is FCJKIVDXBYRJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-12(2)7-5-4-6-8-13-9-10-15(19-3)14(11-13)16(17)18/h9-12H,4-8H2,1-3H3.
What are the key properties of 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene?
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene has a molecular weight of 265.35 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(6-methylheptyl)-2-nitrobenzene is sourced from PubChem (CID 154397159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).