nonyl 2-amino-3-chlorobenzoate

C16H24ClNO2 — CID 115547766

IUPACnonyl 2-amino-3-chlorobenzoate
SMILESCCCCCCCCCOC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-8-12-20-16(19)13-10-9-11-14(17)15(13)18/h9-11H,2-8,12,18H2,1H3
InChIKeyKCLOTBMCFOBHOR-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.83
Rot. Bonds9

About nonyl 2-amino-3-chlorobenzoate

nonyl 2-amino-3-chlorobenzoate (PubChem CID 115547766) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is nonyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Namenonyl 2-amino-3-chlorobenzoate
PubChem CID115547766
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Namenonyl 2-amino-3-chlorobenzoate
SMILESCCCCCCCCCOC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-8-12-20-16(19)13-10-9-11-14(17)15(13)18/h9-11H,2-8,12,18H2,1H3
InChIKeyKCLOTBMCFOBHOR-UHFFFAOYSA-N
XLogP4.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
dioctyl benzene-1,2-dicarboxylate;hydrochloride
CID 172692264
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of nonyl 2-amino-3-chlorobenzoate?
The IUPAC name of nonyl 2-amino-3-chlorobenzoate (CID 115547766) is nonyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for nonyl 2-amino-3-chlorobenzoate?
The canonical SMILES for nonyl 2-amino-3-chlorobenzoate is CCCCCCCCCOC(=O)c1cccc(Cl)c1N.
What is the InChIKey of nonyl 2-amino-3-chlorobenzoate?
The InChIKey is KCLOTBMCFOBHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-8-12-20-16(19)13-10-9-11-14(17)15(13)18/h9-11H,2-8,12,18H2,1H3.
What are the key properties of nonyl 2-amino-3-chlorobenzoate?
nonyl 2-amino-3-chlorobenzoate has a molecular weight of 297.83 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115547766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).