1-heptoxy-2-(methoxymethyl)-4-nitrobenzene

C15H23NO4 — CID 125465341

IUPAC1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
SMILESCCCCCCCOc1ccc([N+](=O)[O-])cc1COC
InChIInChI=1S/C15H23NO4/c1-3-4-5-6-7-10-20-15-9-8-14(16(17)18)11-13(15)12-19-2/h8-9,11H,3-7,10,12H2,1-2H3
InChIKeyICSUXVOGGJKBQQ-UHFFFAOYSA-N
MW281.35 g/mol
LogP4.09
Rot. Bonds10

About 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene

1-heptoxy-2-(methoxymethyl)-4-nitrobenzene (PubChem CID 125465341) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
PubChem CID125465341
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
SMILESCCCCCCCOc1ccc([N+](=O)[O-])cc1COC
InChIInChI=1S/C15H23NO4/c1-3-4-5-6-7-10-20-15-9-8-14(16(17)18)11-13(15)12-19-2/h8-9,11H,3-7,10,12H2,1-2H3
InChIKeyICSUXVOGGJKBQQ-UHFFFAOYSA-N
XLogP4.09
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
CID 86624358
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
2-[(4-chloro-2-methylphenoxy)methyl]-1-heptoxy-4-nitrobenzene
CID 5120254
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
N-(2-hexoxy-4-nitrophenyl)methanesulfonamide
CID 11493409
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene?
The IUPAC name of 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene (CID 125465341) is 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene.
What is the SMILES notation for 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene?
The canonical SMILES for 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene is CCCCCCCOc1ccc([N+](=O)[O-])cc1COC.
What is the InChIKey of 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene?
The InChIKey is ICSUXVOGGJKBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-4-5-6-7-10-20-15-9-8-14(16(17)18)11-13(15)12-19-2/h8-9,11H,3-7,10,12H2,1-2H3.
What are the key properties of 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene?
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene has a molecular weight of 281.35 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-2-(methoxymethyl)-4-nitrobenzene is sourced from PubChem (CID 125465341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).