1-chloro-4-dec-1-enyl-2-nitrobenzene

C16H22ClNO2 — CID 139645315

IUPAC1-chloro-4-dec-1-enyl-2-nitrobenzene
SMILESCCCCCCCCC=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)16(13-14)18(19)20/h9-13H,2-8H2,1H3
InChIKeyPVYONPONTZMWMS-UHFFFAOYSA-N
MW295.81 g/mol
LogP6.01
Rot. Bonds9

About 1-chloro-4-dec-1-enyl-2-nitrobenzene

1-chloro-4-dec-1-enyl-2-nitrobenzene (PubChem CID 139645315) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-chloro-4-dec-1-enyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-4-dec-1-enyl-2-nitrobenzene
PubChem CID139645315
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-chloro-4-dec-1-enyl-2-nitrobenzene
SMILESCCCCCCCCC=Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)16(13-14)18(19)20/h9-13H,2-8H2,1H3
InChIKeyPVYONPONTZMWMS-UHFFFAOYSA-N
XLogP6.01
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 56.01
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

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1-hex-1-enyl-3-nitrobenzene
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(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-dec-1-enyl-2-nitrobenzene?
The IUPAC name of 1-chloro-4-dec-1-enyl-2-nitrobenzene (CID 139645315) is 1-chloro-4-dec-1-enyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-4-dec-1-enyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-4-dec-1-enyl-2-nitrobenzene is CCCCCCCCC=Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-4-dec-1-enyl-2-nitrobenzene?
The InChIKey is PVYONPONTZMWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-3-4-5-6-7-8-9-10-14-11-12-15(17)16(13-14)18(19)20/h9-13H,2-8H2,1H3.
What are the key properties of 1-chloro-4-dec-1-enyl-2-nitrobenzene?
1-chloro-4-dec-1-enyl-2-nitrobenzene has a molecular weight of 295.81 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-dec-1-enyl-2-nitrobenzene is sourced from PubChem (CID 139645315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).