3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid

C11H13NO5 — CID 94357881

IUPAC3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
SMILESCC[C@@H](C)Oc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-3-7(2)17-10-6-8(11(13)14)4-5-9(10)12(15)16/h4-7H,3H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyGNFRRZVOYMEDMF-SSDOTTSWSA-N
MW239.23 g/mol
LogP2.47
Rot. Bonds5

About 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid

3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid (PubChem CID 94357881) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
PubChem CID94357881
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
SMILESCC[C@@H](C)Oc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-3-7(2)17-10-6-8(11(13)14)4-5-9(10)12(15)16/h4-7H,3H2,1-2H3,(H,13,14)/t7-/m1/s1
InChIKeyGNFRRZVOYMEDMF-SSDOTTSWSA-N
XLogP2.47
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

6-butan-2-yloxy-5-nitropyridine-3-carboxylic acid
CID 81437892
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide
CID 54755977
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid
CID 170686283
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
4-(5-methyl-2-nitrophenoxy)pentanoic acid
CID 62214693
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
5-butan-2-yloxy-2-nitroaniline
CID 106752012

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid?
The IUPAC name of 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid (CID 94357881) is 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid?
The canonical SMILES for 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid is CC[C@@H](C)Oc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid?
The InChIKey is GNFRRZVOYMEDMF-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-7(2)17-10-6-8(11(13)14)4-5-9(10)12(15)16/h4-7H,3H2,1-2H3,(H,13,14)/t7-/m1/s1.
What are the key properties of 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid?
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid has a molecular weight of 239.23 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid is sourced from PubChem (CID 94357881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).