2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile

C15H13N3O2 — CID 104716240

IUPAC2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C15H13N3O2/c16-9-10-2-1-3-12(15(10)17)18-11-4-5-13-14(8-11)20-7-6-19-13/h1-5,8,18H,6-7,17H2
InChIKeyGJDASBMWTSULFW-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.66
Rot. Bonds2

About 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile

2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile (PubChem CID 104716240) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
PubChem CID104716240
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile
SMILESN#Cc1cccc(Nc2ccc3c(c2)OCCO3)c1N
InChIInChI=1S/C15H13N3O2/c16-9-10-2-1-3-12(15(10)17)18-11-4-5-13-14(8-11)20-7-6-19-13/h1-5,8,18H,6-7,17H2
InChIKeyGJDASBMWTSULFW-UHFFFAOYSA-N
XLogP2.66
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.66
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

1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-fluorobenzene-1,2-diamine
CID 60782998
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2,3-difluorobenzonitrile
CID 107933278
2-amino-3-[3-(dimethylamino)-4-methylanilino]benzonitrile
CID 104716981
4-amino-3-(1,3-benzodioxol-5-ylamino)benzonitrile
CID 104711408
3-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbenzene-1,3-diamine
CID 63076938
2-amino-3-(4-methoxyanilino)benzonitrile
CID 104716194
2-amino-3-(3-bromo-4-methoxyanilino)benzonitrile
CID 104716862
1-N'-(2-cyanophenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108983713
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109270464
N-(2-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042363
4-(1,3-benzodioxol-5-ylamino)-2-fluorobenzonitrile
CID 115367105
N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82536030

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile?
The IUPAC name of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile (CID 104716240) is 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile?
The canonical SMILES for 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile is N#Cc1cccc(Nc2ccc3c(c2)OCCO3)c1N.
What is the InChIKey of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile?
The InChIKey is GJDASBMWTSULFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-9-10-2-1-3-12(15(10)17)18-11-4-5-13-14(8-11)20-7-6-19-13/h1-5,8,18H,6-7,17H2.
What are the key properties of 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile?
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)benzonitrile is sourced from PubChem (CID 104716240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).