1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline

C16H13Cl2N — CID 617705

IUPAC1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline
SMILESCc1nc2ccc3ccccc3c2c(Cl)c1CCCl
InChIInChI=1S/C16H13Cl2N/c1-10-12(8-9-17)16(18)15-13-5-3-2-4-11(13)6-7-14(15)19-10/h2-7H,8-9H2,1H3
InChIKeyPRUKDONHYLCCBL-UHFFFAOYSA-N
MW290.19 g/mol
LogP5.13
Rot. Bonds2

About 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline

1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline (PubChem CID 617705) has the molecular formula C16H13Cl2N and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline.

Molecular Properties

Compound Name1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline
PubChem CID617705
Molecular FormulaC16H13Cl2N
Molecular Weight290.19 g/mol
Exact Mass289.04
IUPAC Name1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline
SMILESCc1nc2ccc3ccccc3c2c(Cl)c1CCCl
InChIInChI=1S/C16H13Cl2N/c1-10-12(8-9-17)16(18)15-13-5-3-2-4-11(13)6-7-14(15)19-10/h2-7H,8-9H2,1H3
InChIKeyPRUKDONHYLCCBL-UHFFFAOYSA-N
XLogP5.13
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.19
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline?
The IUPAC name of 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline (CID 617705) is 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline.
What is the SMILES notation for 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline?
The canonical SMILES for 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline is Cc1nc2ccc3ccccc3c2c(Cl)c1CCCl.
What is the InChIKey of 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline?
The InChIKey is PRUKDONHYLCCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N/c1-10-12(8-9-17)16(18)15-13-5-3-2-4-11(13)6-7-14(15)19-10/h2-7H,8-9H2,1H3.
What are the key properties of 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline?
1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline has a molecular weight of 290.19 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-chloroethyl)-3-methylbenzo[f]quinoline is sourced from PubChem (CID 617705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).