2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid

C13H15NO6 — CID 23424135

IUPAC2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
SMILESCC(C)CCOC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-8(2)6-7-20-13(17)11-9(12(15)16)4-3-5-10(11)14(18)19/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyGJMKEWQCBMBZCD-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.50
Rot. Bonds6

About 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid

2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid (PubChem CID 23424135) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
PubChem CID23424135
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
SMILESCC(C)CCOC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-8(2)6-7-20-13(17)11-9(12(15)16)4-3-5-10(11)14(18)19/h3-5,8H,6-7H2,1-2H3,(H,15,16)
InChIKeyGJMKEWQCBMBZCD-UHFFFAOYSA-N
XLogP2.50
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.50
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

2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
CID 5116102
CID 70569621
CID 70569621
3-methylbutyl 3-nitrobenzoate
CID 14027693
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
2-butan-2-yloxycarbonyl-6-nitrobenzoic acid
CID 67718715
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006
propyl 2-methyl-6-nitrobenzoate
CID 43416519
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid (CID 23424135) is 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid is CC(C)CCOC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid?
The InChIKey is GJMKEWQCBMBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-8(2)6-7-20-13(17)11-9(12(15)16)4-3-5-10(11)14(18)19/h3-5,8H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid?
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid is sourced from PubChem (CID 23424135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).