4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine

C12H14BrN — CID 89302019

IUPAC4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(C2=CC=C(Br)CC2)CC1
InChIInChI=1S/C12H14BrN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1,3,5,7H,2,4,6,8,14H2
InChIKeyXYYXNHPSESGHCD-UHFFFAOYSA-N
MW252.15 g/mol
LogP3.55
Rot. Bonds1

About 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine

4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 89302019) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine
PubChem CID89302019
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine
SMILESNC1=CC=C(C2=CC=C(Br)CC2)CC1
InChIInChI=1S/C12H14BrN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1,3,5,7H,2,4,6,8,14H2
InChIKeyXYYXNHPSESGHCD-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine (CID 89302019) is 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine is NC1=CC=C(C2=CC=C(Br)CC2)CC1.
What is the InChIKey of 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine?
The InChIKey is XYYXNHPSESGHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1,3,5,7H,2,4,6,8,14H2.
What are the key properties of 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine?
4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 252.15 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromocyclohexa-1,3-dien-1-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89302019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).