2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid

C18H22N2O3 — CID 161062833

IUPAC2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid
SMILESCc1cccc(C)c1C(=O)NN.Cc1cccc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O.C9H10O2/c1-6-4-3-5-7(2)8(6)9(12)11-10;1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,10H2,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
InChIKeyUDPSWZQGOQGWCU-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.91
Rot. Bonds2

About 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid

2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid (PubChem CID 161062833) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid
PubChem CID161062833
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid
SMILESCc1cccc(C)c1C(=O)NN.Cc1cccc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O.C9H10O2/c1-6-4-3-5-7(2)8(6)9(12)11-10;1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,10H2,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11)
InChIKeyUDPSWZQGOQGWCU-UHFFFAOYSA-N
XLogP2.91
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-methylbenzohydrazide;ethane
CID 145125009
2-methanimidoyl-6-methylbenzohydrazide
CID 23023809
2,3-dimethylbenzohydrazide
CID 16790549
2-(ethylamino)-6-methylbenzoic acid
CID 13478134
2-fluoro-6-methylbenzoic acid
CID 13478132
N-(1-amino-2-methylbutan-2-yl)-2,6-dimethylbenzamide
CID 114026640
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
2-acetamido-6-methylbenzoic acid
CID 2801400
2,6-dimethoxybenzohydrazide
CID 2806104
2-[(2,6-dimethylbenzoyl)amino]benzoic acid
CID 107999955
2-methyl-6-(sulfamoylamino)benzoic acid
CID 114958898
2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid?
The IUPAC name of 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid (CID 161062833) is 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid.
What is the SMILES notation for 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid?
The canonical SMILES for 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid is Cc1cccc(C)c1C(=O)NN.Cc1cccc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid?
The InChIKey is UDPSWZQGOQGWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.C9H10O2/c1-6-4-3-5-7(2)8(6)9(12)11-10;1-6-4-3-5-7(2)8(6)9(10)11/h3-5H,10H2,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11).
What are the key properties of 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid?
2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid has a molecular weight of 314.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylbenzohydrazide;2,6-dimethylbenzoic acid is sourced from PubChem (CID 161062833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).