2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid

C14H13Cl4NO3 — CID 1099300

IUPAC2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCCCC1
InChIInChI=1S/C14H13Cl4NO3/c15-9-7(13(20)19-5-3-1-2-4-6-19)8(14(21)22)10(16)12(18)11(9)17/h1-6H2,(H,21,22)
InChIKeyUVKYZZQMMDTXKV-UHFFFAOYSA-N
MW385.07 g/mol
LogP5.01
Rot. Bonds2

About 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid

2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 1099300) has the molecular formula C14H13Cl4NO3 and a molecular weight of 385.07 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid
PubChem CID1099300
Molecular FormulaC14H13Cl4NO3
Molecular Weight385.07 g/mol
Exact Mass382.96
IUPAC Name2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCCCC1
InChIInChI=1S/C14H13Cl4NO3/c15-9-7(13(20)19-5-3-1-2-4-6-19)8(14(21)22)10(16)12(18)11(9)17/h1-6H2,(H,21,22)
InChIKeyUVKYZZQMMDTXKV-UHFFFAOYSA-N
XLogP5.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.07
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-Tetrachloro-6-(morpholin-4-ylcarbonyl)benzoic acid
CID 648309
4,5-Dichloro-2-(pyrrolidinylcarbonyl)benzoic acid
CID 1121529
2,3,4,5-Tetrachloro-6-(pyrrolidine-1-carbonyl)benzoic acid
CID 1099299
2-Carbamoyl-3,4,5,6-tetrachlorobenzoic acid
CID 273072
2,3,4,5-Tetrachloro-6-((dihexylamino)carbonyl)benzoic acid
CID 106043
2,3,4,5-Tetrachloro-6-(((3-methoxypropyl)amino)carbonyl)benzoic acid
CID 105780
4,5-Dichloro-2-(piperidine-1-carbonyl)benzoic acid
CID 747114
2,3,4,5-Tetrachloro-6-(diethylcarbamoyl)benzoic acid
CID 237759
tetrachlorophthalic acid N-n-butylimide
CID 305591
2,3,4,5,6-pentachloro-N,N-diethyl-1-hydroxy-1-methyl-1h-indene-7-carboxamide
CID 129753047
2,4,5,6-tetrachloro-N,N-diethyl-1-hydroxy-1,3-dimethyl-1h-indene-7-carboxamide
CID 129753985
2,3,4,5-Tetrachloro-6-[(diallylamino)carbonyl]benzoic acid
CID 1015545

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid (CID 1099300) is 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid is O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is UVKYZZQMMDTXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl4NO3/c15-9-7(13(20)19-5-3-1-2-4-6-19)8(14(21)22)10(16)12(18)11(9)17/h1-6H2,(H,21,22).
What are the key properties of 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid?
2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 385.07 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 1099300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).