1-bromocyclohexa-2,4-dien-1-amine

C6H8BrN — CID 23431988

IUPAC1-bromocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=CC=CC1
InChIInChI=1S/C6H8BrN/c7-6(8)4-2-1-3-5-6/h1-4H,5,8H2
InChIKeyUCWOEGXCBBFCKS-UHFFFAOYSA-N
MW174.04 g/mol
LogP1.55
Rot. Bonds

About 1-bromocyclohexa-2,4-dien-1-amine

1-bromocyclohexa-2,4-dien-1-amine (PubChem CID 23431988) has the molecular formula C6H8BrN and a molecular weight of 174.04 g/mol. Its IUPAC name is 1-bromocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-bromocyclohexa-2,4-dien-1-amine
PubChem CID23431988
Molecular FormulaC6H8BrN
Molecular Weight174.04 g/mol
Exact Mass172.98
IUPAC Name1-bromocyclohexa-2,4-dien-1-amine
SMILESNC1(Br)C=CC=CC1
InChIInChI=1S/C6H8BrN/c7-6(8)4-2-1-3-5-6/h1-4H,5,8H2
InChIKeyUCWOEGXCBBFCKS-UHFFFAOYSA-N
XLogP1.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.04
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromocyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-bromocyclohexa-2,4-dien-1-amine (CID 23431988) is 1-bromocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-bromocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-bromocyclohexa-2,4-dien-1-amine is NC1(Br)C=CC=CC1.
What is the InChIKey of 1-bromocyclohexa-2,4-dien-1-amine?
The InChIKey is UCWOEGXCBBFCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN/c7-6(8)4-2-1-3-5-6/h1-4H,5,8H2.
What are the key properties of 1-bromocyclohexa-2,4-dien-1-amine?
1-bromocyclohexa-2,4-dien-1-amine has a molecular weight of 174.04 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 23431988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).