1-(2-methylheptyl)-2-nitrobenzene

C14H21NO2 — CID 170184203

IUPAC1-(2-methylheptyl)-2-nitrobenzene
SMILESCCCCCC(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO2/c1-3-4-5-8-12(2)11-13-9-6-7-10-14(13)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyOGMVNYQIJDDEHZ-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.35
Rot. Bonds7

About 1-(2-methylheptyl)-2-nitrobenzene

1-(2-methylheptyl)-2-nitrobenzene (PubChem CID 170184203) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(2-methylheptyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-methylheptyl)-2-nitrobenzene
PubChem CID170184203
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(2-methylheptyl)-2-nitrobenzene
SMILESCCCCCC(C)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO2/c1-3-4-5-8-12(2)11-13-9-6-7-10-14(13)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3
InChIKeyOGMVNYQIJDDEHZ-UHFFFAOYSA-N
XLogP4.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(2-nitrophenyl)nonan-2-amine
CID 61078660
1-(2-bromodecyl)-2-nitrobenzene
CID 65428547
(2-nitrophenyl)methyl N,N-di(heptan-2-yl)carbamate
CID 122693836
1-icosan-8-yl-2-nitrobenzene
CID 175494481
N-ethyl-3-methyl-1-(2-nitrophenyl)hexan-2-amine
CID 61064607
N-[(2-methyl-3-nitrophenyl)methyl]octan-2-amine
CID 63491545
N-[2-(2-nitrophenyl)ethyl]pentan-1-amine
CID 55145861
N-methyl-1-(2-nitrophenyl)-3-propylhexan-2-amine
CID 82987313
2-nitro-N-nonan-2-ylaniline
CID 43718170
1-(2-methylhexadecyl)naphthalene
CID 139758361
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylheptyl)-2-nitrobenzene?
The IUPAC name of 1-(2-methylheptyl)-2-nitrobenzene (CID 170184203) is 1-(2-methylheptyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-methylheptyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-methylheptyl)-2-nitrobenzene is CCCCCC(C)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylheptyl)-2-nitrobenzene?
The InChIKey is OGMVNYQIJDDEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-8-12(2)11-13-9-6-7-10-14(13)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3.
What are the key properties of 1-(2-methylheptyl)-2-nitrobenzene?
1-(2-methylheptyl)-2-nitrobenzene has a molecular weight of 235.33 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylheptyl)-2-nitrobenzene is sourced from PubChem (CID 170184203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).