octan-2-yl 2-amino-4-nitrobenzoate

C15H22N2O4 — CID 63540460

IUPACoctan-2-yl 2-amino-4-nitrobenzoate
SMILESCCCCCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C15H22N2O4/c1-3-4-5-6-7-11(2)21-15(18)13-9-8-12(17(19)20)10-14(13)16/h8-11H,3-7,16H2,1-2H3
InChIKeyOSCJBQCSTIMPAD-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.69
Rot. Bonds8

About octan-2-yl 2-amino-4-nitrobenzoate

octan-2-yl 2-amino-4-nitrobenzoate (PubChem CID 63540460) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is octan-2-yl 2-amino-4-nitrobenzoate.

Molecular Properties

Compound Nameoctan-2-yl 2-amino-4-nitrobenzoate
PubChem CID63540460
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nameoctan-2-yl 2-amino-4-nitrobenzoate
SMILESCCCCCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C15H22N2O4/c1-3-4-5-6-7-11(2)21-15(18)13-9-8-12(17(19)20)10-14(13)16/h8-11H,3-7,16H2,1-2H3
InChIKeyOSCJBQCSTIMPAD-UHFFFAOYSA-N
XLogP3.69
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

2-ethylhexyl 2-amino-4-nitrobenzoate
CID 63540157
octan-2-yl 2-amino-5-hydroxybenzoate
CID 63540765
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392
4-O-decan-2-yl 1-O-(3-nitrophenyl) butanedioate
CID 91735776
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7148919
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100385
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
octan-2-yl 2-nitro-5-(2,4,6-trichlorophenoxy)benzoate
CID 21486106
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-amino-4-nitrobenzoate?
The IUPAC name of octan-2-yl 2-amino-4-nitrobenzoate (CID 63540460) is octan-2-yl 2-amino-4-nitrobenzoate.
What is the SMILES notation for octan-2-yl 2-amino-4-nitrobenzoate?
The canonical SMILES for octan-2-yl 2-amino-4-nitrobenzoate is CCCCCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of octan-2-yl 2-amino-4-nitrobenzoate?
The InChIKey is OSCJBQCSTIMPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-4-5-6-7-11(2)21-15(18)13-9-8-12(17(19)20)10-14(13)16/h8-11H,3-7,16H2,1-2H3.
What are the key properties of octan-2-yl 2-amino-4-nitrobenzoate?
octan-2-yl 2-amino-4-nitrobenzoate has a molecular weight of 294.35 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-amino-4-nitrobenzoate is sourced from PubChem (CID 63540460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).