2-butan-2-yloxycarbonyl-5-nitrobenzoic acid

C12H13NO6 — CID 70631591

IUPAC2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
SMILESCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-3-7(2)19-12(16)9-5-4-8(13(17)18)6-10(9)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyCNROGWKWOVFHKE-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.25
Rot. Bonds5

About 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid

2-butan-2-yloxycarbonyl-5-nitrobenzoic acid (PubChem CID 70631591) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
PubChem CID70631591
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name2-butan-2-yloxycarbonyl-5-nitrobenzoic acid
SMILESCCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H13NO6/c1-3-7(2)19-12(16)9-5-4-8(13(17)18)6-10(9)11(14)15/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyCNROGWKWOVFHKE-UHFFFAOYSA-N
XLogP2.25
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
butan-2-yl 4-nitrobenzoate
CID 591695
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
pentan-3-yl 2-amino-5-nitrobenzoate
CID 91727772
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid (CID 70631591) is 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid is CCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid?
The InChIKey is CNROGWKWOVFHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-7(2)19-12(16)9-5-4-8(13(17)18)6-10(9)11(14)15/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid?
2-butan-2-yloxycarbonyl-5-nitrobenzoic acid has a molecular weight of 267.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-5-nitrobenzoic acid is sourced from PubChem (CID 70631591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).