5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid

C13H17ClN2O3 — CID 107195739

IUPAC5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
SMILESCC1CN(c2c(Cl)cc(N)cc2C(=O)O)CCCO1
InChIInChI=1S/C13H17ClN2O3/c1-8-7-16(3-2-4-19-8)12-10(13(17)18)5-9(15)6-11(12)14/h5-6,8H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyLIUISMGGGPESQF-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.24
Rot. Bonds2

About 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid

5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid (PubChem CID 107195739) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
PubChem CID107195739
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid
SMILESCC1CN(c2c(Cl)cc(N)cc2C(=O)O)CCCO1
InChIInChI=1S/C13H17ClN2O3/c1-8-7-16(3-2-4-19-8)12-10(13(17)18)5-9(15)6-11(12)14/h5-6,8H,2-4,7,15H2,1H3,(H,17,18)
InChIKeyLIUISMGGGPESQF-UHFFFAOYSA-N
XLogP2.24
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-chlorophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone;hydrochloride
CID 119771955
5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 107196910
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
2-chloro-4-(2-methylmorpholin-4-yl)benzoic acid
CID 62946063
(5-amino-2-chlorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 16773432
methyl 5-amino-3-chloro-2-(2-ethylmorpholin-4-yl)benzoate
CID 107194128
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
5-amino-3-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzamide
CID 107195878
methyl 5-amino-3-chloro-2-(2,2,6-trimethylmorpholin-4-yl)benzoate
CID 107195539
5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)aniline
CID 62987436
5-amino-3-chloro-2-(3-hydroxypyrrolidin-1-yl)benzamide
CID 107195728

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid (CID 107195739) is 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid is CC1CN(c2c(Cl)cc(N)cc2C(=O)O)CCCO1.
What is the InChIKey of 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid?
The InChIKey is LIUISMGGGPESQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-8-7-16(3-2-4-19-8)12-10(13(17)18)5-9(15)6-11(12)14/h5-6,8H,2-4,7,15H2,1H3,(H,17,18).
What are the key properties of 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid?
5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid has a molecular weight of 284.74 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2-methyl-1,4-oxazepan-4-yl)benzoic acid is sourced from PubChem (CID 107195739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).