3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile

C13H5BrN4 — CID 3349632

IUPAC3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
SMILESN#CC1(C#N)C(c2ccc(Br)cc2)C1(C#N)C#N
InChIInChI=1S/C13H5BrN4/c14-10-3-1-9(2-4-10)11-12(5-15,6-16)13(11,7-17)8-18/h1-4,11H
InChIKeyPLESPFDEFJZOMX-UHFFFAOYSA-N
MW297.12 g/mol
LogP2.61
Rot. Bonds1

About 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile

3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile (PubChem CID 3349632) has the molecular formula C13H5BrN4 and a molecular weight of 297.12 g/mol. Its IUPAC name is 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
PubChem CID3349632
Molecular FormulaC13H5BrN4
Molecular Weight297.12 g/mol
Exact Mass295.97
IUPAC Name3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile
SMILESN#CC1(C#N)C(c2ccc(Br)cc2)C1(C#N)C#N
InChIInChI=1S/C13H5BrN4/c14-10-3-1-9(2-4-10)11-12(5-15,6-16)13(11,7-17)8-18/h1-4,11H
InChIKeyPLESPFDEFJZOMX-UHFFFAOYSA-N
XLogP2.61
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701
(2S)-2-(4-bromophenyl)cyclopropane-1,1-dicarbonitrile
CID 101078615
(3S,6R)-3,6-bis(4-bromophenyl)piperazine-2,2,5,5-tetracarbonitrile
CID 14813941
(1R,2R,3R)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carbonitrile
CID 124746081
(2R,3R)-3-(4-bromophenyl)oxirane-2-carbonitrile
CID 102332905
(2S,3S)-3-(4-bromophenyl)oxirane-2-carbonitrile
CID 102332906
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4073554
(3E,7Z)-10-(4-bromophenyl)cyclodeca-3,7-diene-1,1-dicarbonitrile
CID 11359773
2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1,1-dicarbonitrile
CID 102569683
3-[3-(dimethylamino)phenyl]cyclopropane-1,1,2,2-tetracarbonitrile
CID 4614196
2-[4-(2,2,3,3-tetracyanocyclopropyl)phenoxy]ethyl prop-2-enoate
CID 102378475
trans-(1R,2S)-1-(4-bromophenyl)-2-methylcyclopropane-1-carbonitrile
CID 177150775

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile (CID 3349632) is 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile is N#CC1(C#N)C(c2ccc(Br)cc2)C1(C#N)C#N.
What is the InChIKey of 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The InChIKey is PLESPFDEFJZOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrN4/c14-10-3-1-9(2-4-10)11-12(5-15,6-16)13(11,7-17)8-18/h1-4,11H.
What are the key properties of 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile has a molecular weight of 297.12 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)cyclopropane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 3349632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).