3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid

C12H13NO5 — CID 113219180

IUPAC3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
SMILESCC(C)=CCOc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(2)5-6-18-11-7-9(12(14)15)3-4-10(11)13(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeySJEJAKGOWAUERV-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.64
Rot. Bonds5

About 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid

3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid (PubChem CID 113219180) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
PubChem CID113219180
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
SMILESCC(C)=CCOc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO5/c1-8(2)5-6-18-11-7-9(12(14)15)3-4-10(11)13(16)17/h3-5,7H,6H2,1-2H3,(H,14,15)
InChIKeySJEJAKGOWAUERV-UHFFFAOYSA-N
XLogP2.64
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.64
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-methyl-N-[[3-(3-methylbut-2-enoxy)-4-nitrophenyl]methyl]propan-2-amine
CID 62116755
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-[2-(2-methoxyethylamino)-2-oxoethoxy]-4-nitrobenzoic acid
CID 45293053
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
4-nitro-3-(thiophen-2-ylmethoxy)benzoic acid
CID 62114686
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
3-[(3-bromophenyl)methoxy]-4-nitrobenzoic acid
CID 60711490
2-methyl-4-(3-methylbut-2-enoxy)-5-nitrobenzenesulfonamide
CID 82921350
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid (CID 113219180) is 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid is CC(C)=CCOc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid?
The InChIKey is SJEJAKGOWAUERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(2)5-6-18-11-7-9(12(14)15)3-4-10(11)13(16)17/h3-5,7H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid?
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid has a molecular weight of 251.24 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 113219180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).