1-chloro-2-(3-chlorohexyl)-3-nitrobenzene

C12H15Cl2NO2 — CID 63746685

IUPAC1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
SMILESCCCC(Cl)CCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15Cl2NO2/c1-2-4-9(13)7-8-10-11(14)5-3-6-12(10)15(16)17/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeySTERRWFXBGMIOO-UHFFFAOYSA-N
MW276.16 g/mol
LogP4.59
Rot. Bonds6

About 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene

1-chloro-2-(3-chlorohexyl)-3-nitrobenzene (PubChem CID 63746685) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
PubChem CID63746685
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
SMILESCCCC(Cl)CCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15Cl2NO2/c1-2-4-9(13)7-8-10-11(14)5-3-6-12(10)15(16)17/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeySTERRWFXBGMIOO-UHFFFAOYSA-N
XLogP4.59
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(3-bromo-4-methoxybutyl)-1-chloro-3-nitrobenzene
CID 63745496
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
CID 63746013
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
CID 63747177
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene?
The IUPAC name of 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene (CID 63746685) is 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene?
The canonical SMILES for 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene is CCCC(Cl)CCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene?
The InChIKey is STERRWFXBGMIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-2-4-9(13)7-8-10-11(14)5-3-6-12(10)15(16)17/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene?
1-chloro-2-(3-chlorohexyl)-3-nitrobenzene has a molecular weight of 276.16 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-chlorohexyl)-3-nitrobenzene is sourced from PubChem (CID 63746685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).