3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid

C11H12N2O6 — CID 55041397

IUPAC3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
SMILESCC(COc1cc(C(=O)O)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N2O6/c1-6(10(12)14)5-19-9-4-7(11(15)16)2-3-8(9)13(17)18/h2-4,6H,5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyXNKBWDSCAYSONZ-UHFFFAOYSA-N
MW268.23 g/mol
LogP0.79
Rot. Bonds6

About 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid

3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid (PubChem CID 55041397) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
PubChem CID55041397
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
SMILESCC(COc1cc(C(=O)O)ccc1[N+](=O)[O-])C(N)=O
InChIInChI=1S/C11H12N2O6/c1-6(10(12)14)5-19-9-4-7(11(15)16)2-3-8(9)13(17)18/h2-4,6H,5H2,1H3,(H2,12,14)(H,15,16)
InChIKeyXNKBWDSCAYSONZ-UHFFFAOYSA-N
XLogP0.79
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 50.79
H-Bond Donors ≤ 52
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

3-(3-amino-2-methyl-3-oxopropoxy)-4-methylbenzoic acid
CID 61379968
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
(E)-3-[4-(3-amino-2-methyl-3-oxopropoxy)-3-nitrophenyl]prop-2-enoic acid
CID 43312324
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
4-(3-amino-2-methyl-3-oxopropoxy)-3-chlorosulfonylbenzoic acid
CID 82910320
2-methyl-3-[4-(methylaminomethyl)-2-nitrophenoxy]propanamide
CID 43311885
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
4-nitro-3-pent-4-enoxybenzoic acid
CID 82781666
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
4-[4-(2-methylbutoxy)-3-nitrophenyl]benzoic acid
CID 18328399

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid?
The IUPAC name of 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid (CID 55041397) is 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid?
The canonical SMILES for 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid is CC(COc1cc(C(=O)O)ccc1[N+](=O)[O-])C(N)=O.
What is the InChIKey of 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid?
The InChIKey is XNKBWDSCAYSONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-6(10(12)14)5-19-9-4-7(11(15)16)2-3-8(9)13(17)18/h2-4,6H,5H2,1H3,(H2,12,14)(H,15,16).
What are the key properties of 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid?
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid has a molecular weight of 268.23 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 55041397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).