4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile

C14H11N3O2 — CID 104711408

IUPAC4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11N3O2/c15-7-9-1-3-11(16)12(5-9)17-10-2-4-13-14(6-10)19-8-18-13/h1-6,17H,8,16H2
InChIKeyOPVKESMWVIXTON-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.61
Rot. Bonds2

About 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile

4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile (PubChem CID 104711408) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
PubChem CID104711408
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
SMILESN#Cc1ccc(N)c(Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C14H11N3O2/c15-7-9-1-3-11(16)12(5-9)17-10-2-4-13-14(6-10)19-8-18-13/h1-6,17H,8,16H2
InChIKeyOPVKESMWVIXTON-UHFFFAOYSA-N
XLogP2.61
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]benzonitrile
CID 115127224
4-(1,3-benzodioxol-5-ylamino)-3,5-difluorobenzonitrile
CID 81283181
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
CID 104716240
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
CID 115127241
4-amino-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]benzonitrile
CID 115127211
4-amino-3-[4-(2-hydroxyethyl)anilino]benzonitrile
CID 141052582
4-amino-3-(4-bromo-3,5-dimethylanilino)benzonitrile
CID 107571393
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
4-N-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747183
4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
CID 104711485
3-amino-4-(1,3-benzodioxol-5-ylamino)benzenesulfonamide
CID 43153447

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile?
The IUPAC name of 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile (CID 104711408) is 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile is N#Cc1ccc(N)c(Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile?
The InChIKey is OPVKESMWVIXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c15-7-9-1-3-11(16)12(5-9)17-10-2-4-13-14(6-10)19-8-18-13/h1-6,17H,8,16H2.
What are the key properties of 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile?
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile has a molecular weight of 253.26 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile is sourced from PubChem (CID 104711408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).