1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride

C12H19ClN2O4 — CID 158138616

IUPAC1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride
SMILESC1COCCO1.Cc1ccc(C(=O)O)cc1NN.Cl
InChIInChI=1S/C8H10N2O2.C4H8O2.ClH/c1-5-2-3-6(8(11)12)4-7(5)10-9;1-2-6-4-3-5-1;/h2-4,10H,9H2,1H3,(H,11,12);1-4H2;1H
InChIKeyPOGHLHBRFOLYFT-UHFFFAOYSA-N
MW290.75 g/mol
LogP1.43
Rot. Bonds2

About 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride

1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride (PubChem CID 158138616) has the molecular formula C12H19ClN2O4 and a molecular weight of 290.75 g/mol. Its IUPAC name is 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride
PubChem CID158138616
Molecular FormulaC12H19ClN2O4
Molecular Weight290.75 g/mol
Exact Mass290.10
IUPAC Name1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride
SMILESC1COCCO1.Cc1ccc(C(=O)O)cc1NN.Cl
InChIInChI=1S/C8H10N2O2.C4H8O2.ClH/c1-5-2-3-6(8(11)12)4-7(5)10-9;1-2-6-4-3-5-1;/h2-4,10H,9H2,1H3,(H,11,12);1-4H2;1H
InChIKeyPOGHLHBRFOLYFT-UHFFFAOYSA-N
XLogP1.43
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 51.43
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

3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
4-methyl-3-[(2-methyloxolan-3-yl)amino]benzoic acid
CID 82727307
3-(dimethylcarbamoylamino)-4-methylbenzoic acid
CID 61196836
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
CID 11115840
CID 11115840
3-[[4-(dimethylamino)benzoyl]amino]-4-methylbenzoic acid
CID 24695586
3-[(3-amino-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 113416158
3-[2-(tert-butylamino)ethylamino]-4-methylbenzoic acid
CID 107445147
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
hexakis(4-aminobenzoic acid);tris(1,4,7,10,13,16-hexaoxacyclooctadecane)
CID 139064226
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
CID 17058365
3-methyl-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 62710111

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride (CID 158138616) is 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride is C1COCCO1.Cc1ccc(C(=O)O)cc1NN.Cl.
What is the InChIKey of 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride?
The InChIKey is POGHLHBRFOLYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.C4H8O2.ClH/c1-5-2-3-6(8(11)12)4-7(5)10-9;1-2-6-4-3-5-1;/h2-4,10H,9H2,1H3,(H,11,12);1-4H2;1H.
What are the key properties of 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride?
1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride has a molecular weight of 290.75 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;3-hydrazinyl-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 158138616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).