2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid

C11H11NO5 — CID 107341177

IUPAC2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
SMILESC=C(C)COc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H11NO5/c1-7(2)6-17-9-5-3-4-8(12(15)16)10(9)11(13)14/h3-5H,1,6H2,2H3,(H,13,14)
InChIKeyPWNXBTSMIHYSDF-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.25
Rot. Bonds5

About 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid

2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid (PubChem CID 107341177) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
PubChem CID107341177
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
SMILESC=C(C)COc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C11H11NO5/c1-7(2)6-17-9-5-3-4-8(12(15)16)10(9)11(13)14/h3-5H,1,6H2,2H3,(H,13,14)
InChIKeyPWNXBTSMIHYSDF-UHFFFAOYSA-N
XLogP2.25
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]-6-nitrobenzoic acid
CID 107341162
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
2-cyclohexyloxy-6-nitrobenzoic acid
CID 107341200

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid?
The IUPAC name of 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid (CID 107341177) is 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid?
The canonical SMILES for 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid is C=C(C)COc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid?
The InChIKey is PWNXBTSMIHYSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(2)6-17-9-5-3-4-8(12(15)16)10(9)11(13)14/h3-5H,1,6H2,2H3,(H,13,14).
What are the key properties of 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid?
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid has a molecular weight of 237.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid is sourced from PubChem (CID 107341177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).