(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide

C9H9BrN2 — CID 174419119

IUPAC(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide
SMILESC=CC1(NC#N)C=CC=CC1Br
InChIInChI=1S/C9H9BrN2/c1-2-9(12-7-11)6-4-3-5-8(9)10/h2-6,8,12H,1H2
InChIKeyVAHNUCGYSNPPEI-UHFFFAOYSA-N
MW225.09 g/mol
LogP1.87
Rot. Bonds2

About (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide

(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide (PubChem CID 174419119) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide.

Molecular Properties

Compound Name(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide
PubChem CID174419119
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide
SMILESC=CC1(NC#N)C=CC=CC1Br
InChIInChI=1S/C9H9BrN2/c1-2-9(12-7-11)6-4-3-5-8(9)10/h2-6,8,12H,1H2
InChIKeyVAHNUCGYSNPPEI-UHFFFAOYSA-N
XLogP1.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromo-5,5-difluorocyclohexa-1,3-diene
CID 154291804
5,6-dibromo-5-nitrosocyclohexa-1,3-diene
CID 87551950
1,3,5,7-tetrakis(1,6-dibromocyclohexa-2,4-dien-1-yl)adamantane
CID 87907670
6-bromo-5-iodo-5-methoxycyclohexa-1,3-diene
CID 169228146
1-bromocyclohexa-3,5-diene-1,2-dicarbonitrile
CID 155672936
7-propan-2-ylbicyclo[4.1.0]hepta-2,4-diene-7-carbonitrile
CID 12743591
6-[(1E)-buta-1,3-dienyl]-6-methylcyclohexa-2,4-dien-1-amine
CID 142922310
2-(6-ethenyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetic acid
CID 70574562
1-methylcyclohexa-3,5-diene-1,2-dicarbonitrile
CID 14111381
(6R)-1-chloro-6-ethenylcyclohexa-2,4-dien-1-amine
CID 174464445
6-cyclohexyl-5-ethenyl-5-phenylsulfanylcyclohexa-1,3-diene
CID 141423884
(6-benzoyl-1-hydroxycyclohexa-2,4-dien-1-yl) prop-2-enoate
CID 172708153

Frequently Asked Questions

What is the IUPAC name of (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide?
The IUPAC name of (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide (CID 174419119) is (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide.
What is the SMILES notation for (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide?
The canonical SMILES for (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide is C=CC1(NC#N)C=CC=CC1Br.
What is the InChIKey of (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide?
The InChIKey is VAHNUCGYSNPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c1-2-9(12-7-11)6-4-3-5-8(9)10/h2-6,8,12H,1H2.
What are the key properties of (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide?
(6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide has a molecular weight of 225.09 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-1-ethenylcyclohexa-2,4-dien-1-yl)cyanamide is sourced from PubChem (CID 174419119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).