2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid

C13H15ClN2O4 — CID 107189758

IUPAC2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1N1CCCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-11-8-9(16(19)20)7-10(13(17)18)12(11)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H,17,18)
InChIKeyLBTIZPHSWWAFEE-UHFFFAOYSA-N
MW298.73 g/mol
LogP3.33
Rot. Bonds3

About 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid

2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid (PubChem CID 107189758) has the molecular formula C13H15ClN2O4 and a molecular weight of 298.73 g/mol. Its IUPAC name is 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
PubChem CID107189758
Molecular FormulaC13H15ClN2O4
Molecular Weight298.73 g/mol
Exact Mass298.07
IUPAC Name2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(Cl)c1N1CCCCCC1
InChIInChI=1S/C13H15ClN2O4/c14-11-8-9(16(19)20)7-10(13(17)18)12(11)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H,17,18)
InChIKeyLBTIZPHSWWAFEE-UHFFFAOYSA-N
XLogP3.33
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
2-(azepan-1-yl)-3,5-dichlorobenzoic acid
CID 79687478
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
CID 107191183
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
2,3-dichloro-5-nitro-N-piperidin-1-ylbenzamide
CID 107189307
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883
2-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-5-nitrobenzamide
CID 3596700
3-chloro-2-cyclohexylsulfanyl-5-nitrobenzoic acid
CID 107191557

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid?
The IUPAC name of 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid (CID 107189758) is 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid.
What is the SMILES notation for 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid?
The canonical SMILES for 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(Cl)c1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid?
The InChIKey is LBTIZPHSWWAFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4/c14-11-8-9(16(19)20)7-10(13(17)18)12(11)15-5-3-1-2-4-6-15/h7-8H,1-6H2,(H,17,18).
What are the key properties of 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid?
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid has a molecular weight of 298.73 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid is sourced from PubChem (CID 107189758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).