2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane

C20H19ClN2 — CID 145334054

IUPAC2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane
SMILESCC.Clc1nc(C2=CCCC=C2)c2ccc3ccccc3c2n1
InChIInChI=1S/C18H13ClN2.C2H6/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18;1-2/h2,4-11H,1,3H2;1-2H3
InChIKeyBQSQNSRFOKVBLG-UHFFFAOYSA-N
MW322.84 g/mol
LogP6.20
Rot. Bonds1

About 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane

2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane (PubChem CID 145334054) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane.

Molecular Properties

Compound Name2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane
PubChem CID145334054
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane
SMILESCC.Clc1nc(C2=CCCC=C2)c2ccc3ccccc3c2n1
InChIInChI=1S/C18H13ClN2.C2H6/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18;1-2/h2,4-11H,1,3H2;1-2H3
InChIKeyBQSQNSRFOKVBLG-UHFFFAOYSA-N
XLogP6.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane?
The IUPAC name of 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane (CID 145334054) is 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane.
What is the SMILES notation for 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane?
The canonical SMILES for 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane is CC.Clc1nc(C2=CCCC=C2)c2ccc3ccccc3c2n1.
What is the InChIKey of 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane?
The InChIKey is BQSQNSRFOKVBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2.C2H6/c19-18-20-16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)17(15)21-18;1-2/h2,4-11H,1,3H2;1-2H3.
What are the key properties of 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane?
2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane has a molecular weight of 322.84 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyclohexa-1,5-dien-1-ylbenzo[h]quinazoline;ethane is sourced from PubChem (CID 145334054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).