hexyl 3-chloro-2-nitrobenzoate

C13H16ClNO4 — CID 113333624

IUPAChexyl 3-chloro-2-nitrobenzoate
SMILESCCCCCCOC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO4/c1-2-3-4-5-9-19-13(16)10-7-6-8-11(14)12(10)15(17)18/h6-8H,2-5,9H2,1H3
InChIKeyHUQWYUDYWSTBOC-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.99
Rot. Bonds7

About hexyl 3-chloro-2-nitrobenzoate

hexyl 3-chloro-2-nitrobenzoate (PubChem CID 113333624) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is hexyl 3-chloro-2-nitrobenzoate.

Molecular Properties

Compound Namehexyl 3-chloro-2-nitrobenzoate
PubChem CID113333624
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Namehexyl 3-chloro-2-nitrobenzoate
SMILESCCCCCCOC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClNO4/c1-2-3-4-5-9-19-13(16)10-7-6-8-11(14)12(10)15(17)18/h6-8H,2-5,9H2,1H3
InChIKeyHUQWYUDYWSTBOC-UHFFFAOYSA-N
XLogP3.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.99
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

hexyl 2-chloro-3-nitrobenzoate
CID 112580730
butyl 3-fluoro-2-nitrobenzoate
CID 121300251
nonyl 2-amino-3-chlorobenzoate
CID 115547766
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708486
2-O-[(3-methyl-2-nitrophenyl)methyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91720224
5-O-[(3-chloro-2-nitrophenyl)methyl] 1-O-dodecyl pentanedioate
CID 91708485
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of hexyl 3-chloro-2-nitrobenzoate?
The IUPAC name of hexyl 3-chloro-2-nitrobenzoate (CID 113333624) is hexyl 3-chloro-2-nitrobenzoate.
What is the SMILES notation for hexyl 3-chloro-2-nitrobenzoate?
The canonical SMILES for hexyl 3-chloro-2-nitrobenzoate is CCCCCCOC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of hexyl 3-chloro-2-nitrobenzoate?
The InChIKey is HUQWYUDYWSTBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-2-3-4-5-9-19-13(16)10-7-6-8-11(14)12(10)15(17)18/h6-8H,2-5,9H2,1H3.
What are the key properties of hexyl 3-chloro-2-nitrobenzoate?
hexyl 3-chloro-2-nitrobenzoate has a molecular weight of 285.73 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-chloro-2-nitrobenzoate is sourced from PubChem (CID 113333624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).