2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid

C13H17NO6 — CID 106447128

IUPAC2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
SMILESCC(C)COCCOc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6/c1-9(2)8-19-6-7-20-12-10(13(15)16)4-3-5-11(12)14(17)18/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyJYFZSRRWXHVBER-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.34
Rot. Bonds8

About 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid

2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid (PubChem CID 106447128) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
PubChem CID106447128
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
SMILESCC(C)COCCOc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6/c1-9(2)8-19-6-7-20-12-10(13(15)16)4-3-5-11(12)14(17)18/h3-5,9H,6-8H2,1-2H3,(H,15,16)
InChIKeyJYFZSRRWXHVBER-UHFFFAOYSA-N
XLogP2.34
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.34
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'}

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Related Compounds

2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3-nitrobenzamide;methane
CID 158767185
3-nitro-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid
CID 112576193
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
2-(3-methylbutoxycarbonyl)-3-nitrobenzoic acid
CID 23424135
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
2-[2-(3-methylbutoxy)ethylamino]-3-nitrobenzoic acid
CID 115932350
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
(2,4-diamino-3-pyridinyl)-[2-(2-methylpropoxy)-3-nitrophenyl]methanone
CID 150971762
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
2-[(1-methoxy-3-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 115932473

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid (CID 106447128) is 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid is CC(C)COCCOc1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid?
The InChIKey is JYFZSRRWXHVBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-9(2)8-19-6-7-20-12-10(13(15)16)4-3-5-11(12)14(17)18/h3-5,9H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid?
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 106447128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).