2,6-diethylbenzoic acid;molecular nitrogen

C11H14N2O2 — CID 70486014

IUPAC2,6-diethylbenzoic acid;molecular nitrogen
SMILESCCc1cccc(CC)c1C(=O)O.N#N
InChIInChI=1S/C11H14O2.N2/c1-3-8-6-5-7-9(4-2)10(8)11(12)13;1-2/h5-7H,3-4H2,1-2H3,(H,12,13);
InChIKeyAZWVNLZQAZNWED-UHFFFAOYSA-N
MW206.25 g/mol
LogP2.54
Rot. Bonds3

About 2,6-diethylbenzoic acid;molecular nitrogen

2,6-diethylbenzoic acid;molecular nitrogen (PubChem CID 70486014) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 2,6-diethylbenzoic acid;molecular nitrogen.

Molecular Properties

Compound Name2,6-diethylbenzoic acid;molecular nitrogen
PubChem CID70486014
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name2,6-diethylbenzoic acid;molecular nitrogen
SMILESCCc1cccc(CC)c1C(=O)O.N#N
InChIInChI=1S/C11H14O2.N2/c1-3-8-6-5-7-9(4-2)10(8)11(12)13;1-2/h5-7H,3-4H2,1-2H3,(H,12,13);
InChIKeyAZWVNLZQAZNWED-UHFFFAOYSA-N
XLogP2.54
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 130775048
1-(2,6-diethylphenyl)ethanone
CID 14939611
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CID 160931095
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
CID 159202832
CID 159202832
carbonic acid;1,2-diethylbenzene
CID 89388803
2-carboxy-3,6-diethylphenolate
CID 54694709
(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid
CID 174970107
2-chloro-6-(2-oxobutyl)benzoic acid
CID 123235479
2-ethyl-6-(propoxycarbonylamino)benzoic acid
CID 19845860
2-ethylbenzoic acid;tungsten
CID 23518478
acetic acid;1,3-diethyl-2-iodobenzene
CID 175748733

Frequently Asked Questions

What is the IUPAC name of 2,6-diethylbenzoic acid;molecular nitrogen?
The IUPAC name of 2,6-diethylbenzoic acid;molecular nitrogen (CID 70486014) is 2,6-diethylbenzoic acid;molecular nitrogen.
What is the SMILES notation for 2,6-diethylbenzoic acid;molecular nitrogen?
The canonical SMILES for 2,6-diethylbenzoic acid;molecular nitrogen is CCc1cccc(CC)c1C(=O)O.N#N.
What is the InChIKey of 2,6-diethylbenzoic acid;molecular nitrogen?
The InChIKey is AZWVNLZQAZNWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.N2/c1-3-8-6-5-7-9(4-2)10(8)11(12)13;1-2/h5-7H,3-4H2,1-2H3,(H,12,13);.
What are the key properties of 2,6-diethylbenzoic acid;molecular nitrogen?
2,6-diethylbenzoic acid;molecular nitrogen has a molecular weight of 206.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethylbenzoic acid;molecular nitrogen is sourced from PubChem (CID 70486014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).