pentyl 4-amino-3-nitrobenzoate

C12H16N2O4 — CID 14047496

IUPACpentyl 4-amino-3-nitrobenzoate
SMILESCCCCCOC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-2-3-4-7-18-12(15)9-5-6-10(13)11(8-9)14(16)17/h5-6,8H,2-4,7,13H2,1H3
InChIKeyFCIMIHIHTPBWOR-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.52
Rot. Bonds6

About pentyl 4-amino-3-nitrobenzoate

pentyl 4-amino-3-nitrobenzoate (PubChem CID 14047496) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is pentyl 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Namepentyl 4-amino-3-nitrobenzoate
PubChem CID14047496
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namepentyl 4-amino-3-nitrobenzoate
SMILESCCCCCOC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c1-2-3-4-7-18-12(15)9-5-6-10(13)11(8-9)14(16)17/h5-6,8H,2-4,7,13H2,1H3
InChIKeyFCIMIHIHTPBWOR-UHFFFAOYSA-N
XLogP2.52
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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': '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

pentyl 3-fluoro-4-nitrobenzoate
CID 63841506
nonyl 4-amino-3-methylbenzoate
CID 63450150
pentyl 4-amino-3-iodobenzoate
CID 44829102
butyl 3-formyl-4-nitrobenzoate
CID 91501661
[2-(tert-butylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781473
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 8894565
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of pentyl 4-amino-3-nitrobenzoate?
The IUPAC name of pentyl 4-amino-3-nitrobenzoate (CID 14047496) is pentyl 4-amino-3-nitrobenzoate.
What is the SMILES notation for pentyl 4-amino-3-nitrobenzoate?
The canonical SMILES for pentyl 4-amino-3-nitrobenzoate is CCCCCOC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of pentyl 4-amino-3-nitrobenzoate?
The InChIKey is FCIMIHIHTPBWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-3-4-7-18-12(15)9-5-6-10(13)11(8-9)14(16)17/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of pentyl 4-amino-3-nitrobenzoate?
pentyl 4-amino-3-nitrobenzoate has a molecular weight of 252.27 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-amino-3-nitrobenzoate is sourced from PubChem (CID 14047496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).