2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane

C9H13BrN2 — CID 142845610

IUPAC2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane
SMILESCC.N#CC1=C(N)CCC(Br)=C1
InChIInChI=1S/C7H7BrN2.C2H6/c8-6-1-2-7(10)5(3-6)4-9;1-2/h3H,1-2,10H2;1-2H3
InChIKeyAULSQHXPUIAAAK-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.82
Rot. Bonds

About 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane

2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane (PubChem CID 142845610) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane.

Molecular Properties

Compound Name2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane
PubChem CID142845610
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane
SMILESCC.N#CC1=C(N)CCC(Br)=C1
InChIInChI=1S/C7H7BrN2.C2H6/c8-6-1-2-7(10)5(3-6)4-9;1-2/h3H,1-2,10H2;1-2H3
InChIKeyAULSQHXPUIAAAK-UHFFFAOYSA-N
XLogP2.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-2-methylcyclohexa-1,3-dien-1-amine
CID 70249874
(6S)-4-bromo-2,6-dimethylcyclohexa-1,3-dien-1-amine
CID 132123069
(2Z)-2-[(E)-2-aminoprop-1-enyl]-3-bromopenta-2,4-dienenitrile
CID 134514012
(2Z,4E)-2-[(E)-2-aminoprop-1-enyl]-3-bromo-5-methylhepta-2,4-dienenitrile
CID 139493766
(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile;ethane
CID 142845576
4-Bromo-2,6-dimethylcyclohexa-1,3-dien-1-amine
CID 153094420
(2E,4Z)-3-amino-2-(1-bromoethenyl)hexa-2,4-dienenitrile
CID 155206685
4-Bromo-3-ethylcyclohexa-1,3-dien-1-amine
CID 163374939
(Z)-3-amino-2-[(Z)-3-bromoprop-1-enyl]pent-2-enenitrile
CID 163689773
(2Z)-3-amino-2-[(E)-2-bromoprop-1-enyl]penta-2,4-dienenitrile
CID 142845577
2-Amino-5-bromocyclohexa-1,5-diene-1-carbonitrile
CID 142845611

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane?
The IUPAC name of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane (CID 142845610) is 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane.
What is the SMILES notation for 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane?
The canonical SMILES for 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane is CC.N#CC1=C(N)CCC(Br)=C1.
What is the InChIKey of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane?
The InChIKey is AULSQHXPUIAAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2.C2H6/c8-6-1-2-7(10)5(3-6)4-9;1-2/h3H,1-2,10H2;1-2H3.
What are the key properties of 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane?
2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane has a molecular weight of 229.12 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromocyclohexa-1,5-diene-1-carbonitrile;ethane is sourced from PubChem (CID 142845610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).