pentan-3-yl 2-amino-5-nitrobenzoate

C12H16N2O4 — CID 91727772

IUPACpentan-3-yl 2-amino-5-nitrobenzoate
SMILESCCC(CC)OC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H16N2O4/c1-3-9(4-2)18-12(15)10-7-8(14(16)17)5-6-11(10)13/h5-7,9H,3-4,13H2,1-2H3
InChIKeyYJTLBAULJVPJPF-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.52
Rot. Bonds5

About pentan-3-yl 2-amino-5-nitrobenzoate

pentan-3-yl 2-amino-5-nitrobenzoate (PubChem CID 91727772) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is pentan-3-yl 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Namepentan-3-yl 2-amino-5-nitrobenzoate
PubChem CID91727772
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namepentan-3-yl 2-amino-5-nitrobenzoate
SMILESCCC(CC)OC(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H16N2O4/c1-3-9(4-2)18-12(15)10-7-8(14(16)17)5-6-11(10)13/h5-7,9H,3-4,13H2,1-2H3
InChIKeyYJTLBAULJVPJPF-UHFFFAOYSA-N
XLogP2.52
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-methoxyethyl 2-amino-5-nitrobenzoate
CID 70628050
pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
CID 70631591
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 7990173
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
potassium 2-amino-5-nitrobenzoate
CID 171152190
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
(2-ethylcyclohexyl) 2-amino-5-nitrobenzoate
CID 63540450
[(1R)-1-cyanoethyl] 2-amino-4-nitrobenzoate
CID 32739392

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-amino-5-nitrobenzoate?
The IUPAC name of pentan-3-yl 2-amino-5-nitrobenzoate (CID 91727772) is pentan-3-yl 2-amino-5-nitrobenzoate.
What is the SMILES notation for pentan-3-yl 2-amino-5-nitrobenzoate?
The canonical SMILES for pentan-3-yl 2-amino-5-nitrobenzoate is CCC(CC)OC(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of pentan-3-yl 2-amino-5-nitrobenzoate?
The InChIKey is YJTLBAULJVPJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-9(4-2)18-12(15)10-7-8(14(16)17)5-6-11(10)13/h5-7,9H,3-4,13H2,1-2H3.
What are the key properties of pentan-3-yl 2-amino-5-nitrobenzoate?
pentan-3-yl 2-amino-5-nitrobenzoate has a molecular weight of 252.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-amino-5-nitrobenzoate is sourced from PubChem (CID 91727772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).