4-hexanoyloxy-3-nitrobenzoic acid

C13H15NO6 — CID 14057313

IUPAC4-hexanoyloxy-3-nitrobenzoic acid
SMILESCCCCCC(=O)Oc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-2-3-4-5-12(15)20-11-7-6-9(13(16)17)8-10(11)14(18)19/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyMKBKTOPPOVMOOV-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.78
Rot. Bonds7

About 4-hexanoyloxy-3-nitrobenzoic acid

4-hexanoyloxy-3-nitrobenzoic acid (PubChem CID 14057313) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-hexanoyloxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-hexanoyloxy-3-nitrobenzoic acid
PubChem CID14057313
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-hexanoyloxy-3-nitrobenzoic acid
SMILESCCCCCC(=O)Oc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-2-3-4-5-12(15)20-11-7-6-9(13(16)17)8-10(11)14(18)19/h6-8H,2-5H2,1H3,(H,16,17)
InChIKeyMKBKTOPPOVMOOV-UHFFFAOYSA-N
XLogP2.78
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
(2,4-dinitrophenyl) pentanoate
CID 71404931
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
4-decanoyloxy-3-methylbenzoic acid
CID 54398036
(2-nitrophenyl) hexadecanoate
CID 4072416
3-nitro-4-pentylbenzoic acid
CID 70306199
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
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4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
(4-hexadecanoyl-2-nitrophenyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 18392083

Frequently Asked Questions

What is the IUPAC name of 4-hexanoyloxy-3-nitrobenzoic acid?
The IUPAC name of 4-hexanoyloxy-3-nitrobenzoic acid (CID 14057313) is 4-hexanoyloxy-3-nitrobenzoic acid.
What is the SMILES notation for 4-hexanoyloxy-3-nitrobenzoic acid?
The canonical SMILES for 4-hexanoyloxy-3-nitrobenzoic acid is CCCCCC(=O)Oc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-hexanoyloxy-3-nitrobenzoic acid?
The InChIKey is MKBKTOPPOVMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-3-4-5-12(15)20-11-7-6-9(13(16)17)8-10(11)14(18)19/h6-8H,2-5H2,1H3,(H,16,17).
What are the key properties of 4-hexanoyloxy-3-nitrobenzoic acid?
4-hexanoyloxy-3-nitrobenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexanoyloxy-3-nitrobenzoic acid is sourced from PubChem (CID 14057313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).