4-amino(13C)benzonitrile

C7H6N2 — CID 10080388

IUPAC4-amino(13C)benzonitrile
SMILESN#[13C]c1ccc(N)cc1
InChIInChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2/i5+1
InChIKeyYBAZINRZQSAIAY-HOSYLAQJSA-N
MW119.13 g/mol
LogP1.14
Rot. Bonds

About 4-amino(13C)benzonitrile

4-amino(13C)benzonitrile (PubChem CID 10080388) has the molecular formula C7H6N2 and a molecular weight of 119.13 g/mol. Its IUPAC name is 4-amino(13C)benzonitrile.

Molecular Properties

Compound Name4-amino(13C)benzonitrile
PubChem CID10080388
Molecular FormulaC7H6N2
Molecular Weight119.13 g/mol
Exact Mass119.06
IUPAC Name4-amino(13C)benzonitrile
SMILESN#[13C]c1ccc(N)cc1
InChIInChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2/i5+1
InChIKeyYBAZINRZQSAIAY-HOSYLAQJSA-N
XLogP1.14
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.13
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
4-amino-N-(4-cyanophenyl)benzenesulfinamide
CID 82482996
4-[1-(4-aminophenyl)ethylamino]benzonitrile
CID 60869452
4-aminobenzonitrile;4-[4,6-bis(4-aminophenyl)-1,3,5-triazin-2-yl]aniline;[4-[4,6-bis(4-hydrazinylphenyl)-1,3,5-triazin-2-yl]phenyl]hydrazine;4-hydrazinylbenzonitrile
CID 158635272
[4-(4-cyanophenoxy)carbonylphenyl] 4-aminobenzoate
CID 101015731
4-(4-amino-2-hydroxyphenyl)benzonitrile
CID 22023329
azane;benzene-1,4-diamine;dihydrochloride
CID 70409738
4-[2-(4-aminophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 43667845
4-[(4-aminophenyl)-(1,2,4-triazol-1-yl)methyl]benzonitrile
CID 163713823
CID 139265768
CID 139265768
4-hydroxybenzonitrile
CID 53435365

Frequently Asked Questions

What is the IUPAC name of 4-amino(13C)benzonitrile?
The IUPAC name of 4-amino(13C)benzonitrile (CID 10080388) is 4-amino(13C)benzonitrile.
What is the SMILES notation for 4-amino(13C)benzonitrile?
The canonical SMILES for 4-amino(13C)benzonitrile is N#[13C]c1ccc(N)cc1.
What is the InChIKey of 4-amino(13C)benzonitrile?
The InChIKey is YBAZINRZQSAIAY-HOSYLAQJSA-N. The full InChI is InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2/i5+1.
What are the key properties of 4-amino(13C)benzonitrile?
4-amino(13C)benzonitrile has a molecular weight of 119.13 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino(13C)benzonitrile is sourced from PubChem (CID 10080388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).