2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

C19H21BrN4O2 — CID 3355342

IUPAC2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCOC1(OCCC)N=C(N)C2(C#N)C(c3cccc(Br)c3)C12C#N
InChIInChI=1S/C19H21BrN4O2/c1-3-8-25-19(26-9-4-2)18(12-22)15(13-6-5-7-14(20)10-13)17(18,11-21)16(23)24-19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,23,24)
InChIKeyCGXJEBDMAITORM-UHFFFAOYSA-N
MW417.31 g/mol
LogP3.44
Rot. Bonds7

About 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile

2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (PubChem CID 3355342) has the molecular formula C19H21BrN4O2 and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
PubChem CID3355342
Molecular FormulaC19H21BrN4O2
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
SMILESCCCOC1(OCCC)N=C(N)C2(C#N)C(c3cccc(Br)c3)C12C#N
InChIInChI=1S/C19H21BrN4O2/c1-3-8-25-19(26-9-4-2)18(12-22)15(13-6-5-7-14(20)10-13)17(18,11-21)16(23)24-19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,23,24)
InChIKeyCGXJEBDMAITORM-UHFFFAOYSA-N
XLogP3.44
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 99736718
(1S,5R,6R)-2-amino-6-(3-chlorophenyl)-4,4-diethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982368
2-amino-4,4-dibutoxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3369670
(1S,5R,6R)-2-amino-4,4-diethoxy-6-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127477
2-amino-4,4-dibutoxy-6-pyridin-3-yl-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3359100
2-amino-4,4-dipropoxy-6-(2,4,6-trimethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 3384476
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methylphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127467
(1S,5S,6R)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98065762
(1R,5R,6S)-2-amino-6-(3-chlorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398723
(1S,5R,6R)-2-amino-4,4-dimethoxy-6-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127449
(1R,5R,6S)-2-amino-6-(3-fluorophenyl)-4,4-dimethoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 98398727
(1S,5R,6S)-2-amino-6-(3-bromophenyl)-4,4-diethoxy-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7127434

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile (CID 3355342) is 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is CCCOC1(OCCC)N=C(N)C2(C#N)C(c3cccc(Br)c3)C12C#N.
What is the InChIKey of 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
The InChIKey is CGXJEBDMAITORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O2/c1-3-8-25-19(26-9-4-2)18(12-22)15(13-6-5-7-14(20)10-13)17(18,11-21)16(23)24-19/h5-7,10,15H,3-4,8-9H2,1-2H3,(H2,23,24).
What are the key properties of 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile?
2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile has a molecular weight of 417.31 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-bromophenyl)-4,4-dipropoxy-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile is sourced from PubChem (CID 3355342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).