3-(1,2-13C2)ethynyl(13C2)aniline

C8H7N — CID 71308909

IUPAC3-(1,2-13C2)ethynyl(13C2)aniline
SMILES[13CH]#[13C]c1cccc(N)c1
InChIInChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2/i1+1,2+1
InChIKeyNNKQLUVBPJEUOR-ZDOIIHCHSA-N
MW119.14 g/mol
LogP1.25
Rot. Bonds

About 3-(1,2-13C2)ethynyl(13C2)aniline

3-(1,2-13C2)ethynyl(13C2)aniline (PubChem CID 71308909) has the molecular formula C8H7N and a molecular weight of 119.14 g/mol. Its IUPAC name is 3-(1,2-13C2)ethynyl(13C2)aniline.

Molecular Properties

Compound Name3-(1,2-13C2)ethynyl(13C2)aniline
PubChem CID71308909
Molecular FormulaC8H7N
Molecular Weight119.14 g/mol
Exact Mass119.06
IUPAC Name3-(1,2-13C2)ethynyl(13C2)aniline
SMILES[13CH]#[13C]c1cccc(N)c1
InChIInChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2/i1+1,2+1
InChIKeyNNKQLUVBPJEUOR-ZDOIIHCHSA-N
XLogP1.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.14
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-ethynyl-5-fluorophenyl)ethynyl]aniline
CID 143318429
ethane;3-ethynylaniline;N-(3-ethynylphenyl)acetamide;molecular iodine;triiodide
CID 162065150
benzene-1,3-diamine
CID 7935
1-ethynyl-3-ethynylbenzene
CID 102097172
3-(4-phenylbuta-1,3-diynyl)aniline
CID 71417965
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
benzene-1,3-diamine;hydrate
CID 133188498
benzene-1,3-diamine;hydron
CID 174403382
benzene-1,3-diamine;zinc
CID 175999138
2,4-diamino-N-(3-ethynylphenyl)benzamide
CID 61117104
(1,2-13C2)ethynylbenzene
CID 71309164
benzene-1,3-diamine;hydron;dichloride
CID 74764421

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-13C2)ethynyl(13C2)aniline?
The IUPAC name of 3-(1,2-13C2)ethynyl(13C2)aniline (CID 71308909) is 3-(1,2-13C2)ethynyl(13C2)aniline.
What is the SMILES notation for 3-(1,2-13C2)ethynyl(13C2)aniline?
The canonical SMILES for 3-(1,2-13C2)ethynyl(13C2)aniline is [13CH]#[13C]c1cccc(N)c1.
What is the InChIKey of 3-(1,2-13C2)ethynyl(13C2)aniline?
The InChIKey is NNKQLUVBPJEUOR-ZDOIIHCHSA-N. The full InChI is InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2/i1+1,2+1.
What are the key properties of 3-(1,2-13C2)ethynyl(13C2)aniline?
3-(1,2-13C2)ethynyl(13C2)aniline has a molecular weight of 119.14 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-13C2)ethynyl(13C2)aniline is sourced from PubChem (CID 71308909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).