1-(bromomethyl)-1,2,3,4-tetrahydrochrysene

C19H17Br — CID 174632843

IUPAC1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
SMILESBrCC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C19H17Br/c20-12-14-5-3-7-17-16(14)10-11-18-15-6-2-1-4-13(15)8-9-19(17)18/h1-2,4,6,8-11,14H,3,5,7,12H2
InChIKeyYNBFSOAZCBJCPI-UHFFFAOYSA-N
MW325.25 g/mol
LogP5.81
Rot. Bonds1

About 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene

1-(bromomethyl)-1,2,3,4-tetrahydrochrysene (PubChem CID 174632843) has the molecular formula C19H17Br and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Name1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
PubChem CID174632843
Molecular FormulaC19H17Br
Molecular Weight325.25 g/mol
Exact Mass324.05
IUPAC Name1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
SMILESBrCC1CCCc2c1ccc1c2ccc2ccccc21
InChIInChI=1S/C19H17Br/c20-12-14-5-3-7-17-16(14)10-11-18-15-6-2-1-4-13(15)8-9-19(17)18/h1-2,4,6,8-11,14H,3,5,7,12H2
InChIKeyYNBFSOAZCBJCPI-UHFFFAOYSA-N
XLogP5.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.25
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
azane;1,2,3,4-tetrahydrochrysen-1-amine;hydrate
CID 174715110
1-[(E)-3-phenylprop-2-enyl]-1,2,3,4-tetrahydrochrysene
CID 174369530
1-butyl-1,2,3,4-tetrahydrochrysene;furan
CID 174895423
8-bromo-1-(2-methylpropyl)-1,2,3,4-tetrahydrochrysene
CID 174468878
isoindole-1,3-dione;3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174455440
4-(1,2,3,4-tetrahydrochrysen-1-yl)naphthalen-1-amine
CID 174447083
2-(1,2,3,4-tetrahydrochrysen-1-yl)furan
CID 174587497
naphthalene-2-carboxylic acid;1,2,3,4-tetrahydrochrysen-1-amine
CID 174487733
tert-butyl 1,2,3,4-tetrahydrochrysene-1-carboxylate
CID 174377147
1,2-dibromo-1,2,3,4-tetrahydrochrysene;ethene
CID 174521774
3-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174528135

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
The IUPAC name of 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene (CID 174632843) is 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
The canonical SMILES for 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene is BrCC1CCCc2c1ccc1c2ccc2ccccc21.
What is the InChIKey of 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
The InChIKey is YNBFSOAZCBJCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Br/c20-12-14-5-3-7-17-16(14)10-11-18-15-6-2-1-4-13(15)8-9-19(17)18/h1-2,4,6,8-11,14H,3,5,7,12H2.
What are the key properties of 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene?
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene has a molecular weight of 325.25 g/mol, XLogP of 5.81, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174632843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).