hexyl 2-amino-5-methyl-3-nitrobenzoate

C14H20N2O4 — CID 81442663

IUPAChexyl 2-amino-5-methyl-3-nitrobenzoate
SMILESCCCCCCOC(=O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C14H20N2O4/c1-3-4-5-6-7-20-14(17)11-8-10(2)9-12(13(11)15)16(18)19/h8-9H,3-7,15H2,1-2H3
InChIKeyWOTZHWWYZXRJSW-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.22
Rot. Bonds7

About hexyl 2-amino-5-methyl-3-nitrobenzoate

hexyl 2-amino-5-methyl-3-nitrobenzoate (PubChem CID 81442663) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is hexyl 2-amino-5-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namehexyl 2-amino-5-methyl-3-nitrobenzoate
PubChem CID81442663
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namehexyl 2-amino-5-methyl-3-nitrobenzoate
SMILESCCCCCCOC(=O)c1cc(C)cc([N+](=O)[O-])c1N
InChIInChI=1S/C14H20N2O4/c1-3-4-5-6-7-20-14(17)11-8-10(2)9-12(13(11)15)16(18)19/h8-9H,3-7,15H2,1-2H3
InChIKeyWOTZHWWYZXRJSW-UHFFFAOYSA-N
XLogP3.22
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.22
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-propan-2-yloxyethyl 2-amino-5-methyl-3-nitrobenzoate
CID 78924558
2-cyclobutylethyl 2-amino-5-methyl-3-nitrobenzoate
CID 106203038
butan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 78997849
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
1-methoxypropan-2-yl 2-amino-5-methyl-3-nitrobenzoate
CID 81443238
1-O-hexyl 2-O-[(3-methyl-4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 91720241
decyl 2-amino-5-methylbenzoate
CID 65455832
hexyl 2-chloro-3-nitrobenzoate
CID 112580730
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
pentyl 4-amino-3-nitrobenzoate
CID 14047496
dioctyl benzene-1,2-dicarboxylate;1-nitronaphthalene
CID 158199141

Frequently Asked Questions

What is the IUPAC name of hexyl 2-amino-5-methyl-3-nitrobenzoate?
The IUPAC name of hexyl 2-amino-5-methyl-3-nitrobenzoate (CID 81442663) is hexyl 2-amino-5-methyl-3-nitrobenzoate.
What is the SMILES notation for hexyl 2-amino-5-methyl-3-nitrobenzoate?
The canonical SMILES for hexyl 2-amino-5-methyl-3-nitrobenzoate is CCCCCCOC(=O)c1cc(C)cc([N+](=O)[O-])c1N.
What is the InChIKey of hexyl 2-amino-5-methyl-3-nitrobenzoate?
The InChIKey is WOTZHWWYZXRJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-5-6-7-20-14(17)11-8-10(2)9-12(13(11)15)16(18)19/h8-9H,3-7,15H2,1-2H3.
What are the key properties of hexyl 2-amino-5-methyl-3-nitrobenzoate?
hexyl 2-amino-5-methyl-3-nitrobenzoate has a molecular weight of 280.32 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-amino-5-methyl-3-nitrobenzoate is sourced from PubChem (CID 81442663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).