5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile

C7H7BrN2 — CID 140662742

IUPAC5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(Br)C=CC=C(N)C1
InChIInChI=1S/C7H7BrN2/c8-7(5-9)3-1-2-6(10)4-7/h1-3H,4,10H2
InChIKeyWUQAPYLRFSGEKE-UHFFFAOYSA-N
MW199.05 g/mol
LogP1.45
Rot. Bonds

About 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile

5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 140662742) has the molecular formula C7H7BrN2 and a molecular weight of 199.05 g/mol. Its IUPAC name is 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile
PubChem CID140662742
Molecular FormulaC7H7BrN2
Molecular Weight199.05 g/mol
Exact Mass197.98
IUPAC Name5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(Br)C=CC=C(N)C1
InChIInChI=1S/C7H7BrN2/c8-7(5-9)3-1-2-6(10)4-7/h1-3H,4,10H2
InChIKeyWUQAPYLRFSGEKE-UHFFFAOYSA-N
XLogP1.45
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.05
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-5-methylcyclohexa-1,3-dien-1-amine
CID 139793970
1-Amino-2-bromocyclohexa-2,4-diene-1-carbonitrile
CID 175342628
2-Amino-5-bromocyclohexa-1,5-diene-1-carbonitrile
CID 142845611

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile (CID 140662742) is 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile is N#CC1(Br)C=CC=C(N)C1.
What is the InChIKey of 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is WUQAPYLRFSGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2/c8-7(5-9)3-1-2-6(10)4-7/h1-3H,4,10H2.
What are the key properties of 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile?
5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 199.05 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-bromocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 140662742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).