3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

C12H16N2O4 — CID 86708865

IUPAC3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1c(NN)cccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)9-7(10(15)16)5-4-6-8(9)14-13/h4-6,14H,13H2,1-3H3,(H,15,16)
InChIKeyCATMTLVJPWQJLW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.63
Rot. Bonds3

About 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid

3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (PubChem CID 86708865) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
PubChem CID86708865
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
SMILESCC(C)(C)OC(=O)c1c(NN)cccc1C(=O)O
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)9-7(10(15)16)5-4-6-8(9)14-13/h4-6,14H,13H2,1-3H3,(H,15,16)
InChIKeyCATMTLVJPWQJLW-UHFFFAOYSA-N
XLogP1.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-carboxy-6-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]peroxybenzene-1,3-dicarboxylic acid
CID 54118881
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
2-hydrazinylbenzoic acid;hydron;chloride
CID 51064113
2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
3-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2-methylbenzoic acid
CID 135741285
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
methyl 2-hydrazinylbenzoate;hydrochloride
CID 71758151
CID 71111006
CID 71111006
2-[[2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]benzoic acid
CID 18323076
2-methoxycarbonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 59799802
2-ethyl-6-hydrazinylbenzoic acid
CID 130775048
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311

Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The IUPAC name of 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid (CID 86708865) is 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid.
What is the SMILES notation for 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The canonical SMILES for 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is CC(C)(C)OC(=O)c1c(NN)cccc1C(=O)O.
What is the InChIKey of 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
The InChIKey is CATMTLVJPWQJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)9-7(10(15)16)5-4-6-8(9)14-13/h4-6,14H,13H2,1-3H3,(H,15,16).
What are the key properties of 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid?
3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid is sourced from PubChem (CID 86708865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).