3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile

C19H13BrN6 — CID 91972630

IUPAC3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile
SMILESCC(C)NC(=C(C#N)C#N)C1(C#N)C(c2cccc(Br)c2)C1(C#N)C#N
InChIInChI=1S/C19H13BrN6/c1-12(2)26-17(14(7-21)8-22)19(11-25)16(18(19,9-23)10-24)13-4-3-5-15(20)6-13/h3-6,12,16,26H,1-2H3
InChIKeyJHTOBOLMISIACT-UHFFFAOYSA-N
MW405.26 g/mol
LogP3.39
Rot. Bonds4

About 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile

3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile (PubChem CID 91972630) has the molecular formula C19H13BrN6 and a molecular weight of 405.26 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile
PubChem CID91972630
Molecular FormulaC19H13BrN6
Molecular Weight405.26 g/mol
Exact Mass404.04
IUPAC Name3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile
SMILESCC(C)NC(=C(C#N)C#N)C1(C#N)C(c2cccc(Br)c2)C1(C#N)C#N
InChIInChI=1S/C19H13BrN6/c1-12(2)26-17(14(7-21)8-22)19(11-25)16(18(19,9-23)10-24)13-4-3-5-15(20)6-13/h3-6,12,16,26H,1-2H3
InChIKeyJHTOBOLMISIACT-UHFFFAOYSA-N
XLogP3.39
TPSA130.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-4-phenylpyrrolidine-3,3-dicarbonitrile
CID 175999552
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CID 79636562
3-(3-bromophenyl)-2,2-dimethyloxirane
CID 87295088
3-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 119220666
2-(3-bromophenyl)cyclopropane-1-carbonitrile
CID 82080179
(2R)-3-[(1S,2S)-2-(3-bromophenyl)cyclopropyl]-2-cyano-N-methyl-3-oxopropanamide
CID 94338799
4-(3-bromophenyl)-5-cyano-N-ethyl-6-methyl-2-oxo-1,4-dihydropyrimidine-3-carboxamide
CID 10270050
1-bromo-3-[(1R)-2,2-difluorocyclopropyl]benzene
CID 97296884
(1R)-2-(3-bromophenyl)cyclopentan-1-ol
CID 172622901
1-(3-bromophenyl)sulfanyl-3-hydroxycyclobutane-1-carbonitrile
CID 66142756
N-[(3-bromophenyl)methyl]-1-cyclobutylethanamine
CID 115714631
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile?
The IUPAC name of 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile (CID 91972630) is 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile.
What is the SMILES notation for 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile?
The canonical SMILES for 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile is CC(C)NC(=C(C#N)C#N)C1(C#N)C(c2cccc(Br)c2)C1(C#N)C#N.
What is the InChIKey of 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile?
The InChIKey is JHTOBOLMISIACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6/c1-12(2)26-17(14(7-21)8-22)19(11-25)16(18(19,9-23)10-24)13-4-3-5-15(20)6-13/h3-6,12,16,26H,1-2H3.
What are the key properties of 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile?
3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile has a molecular weight of 405.26 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-2-[2,2-dicyano-1-(propan-2-ylamino)ethenyl]cyclopropane-1,1,2-tricarbonitrile is sourced from PubChem (CID 91972630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).