1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline

C18H13ClN2O2 — CID 46703645

IUPAC1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline
SMILESCOc1cc2cnc3c4ccnc(Cl)c4ccc3c2cc1OC
InChIInChI=1S/C18H13ClN2O2/c1-22-15-7-10-9-21-17-11(14(10)8-16(15)23-2)3-4-13-12(17)5-6-20-18(13)19/h3-9H,1-2H3
InChIKeyUWLFHOJXBVMAQZ-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.61
Rot. Bonds2

About 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline

1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline (PubChem CID 46703645) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline.

Molecular Properties

Compound Name1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline
PubChem CID46703645
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline
SMILESCOc1cc2cnc3c4ccnc(Cl)c4ccc3c2cc1OC
InChIInChI=1S/C18H13ClN2O2/c1-22-15-7-10-9-21-17-11(14(10)8-16(15)23-2)3-4-13-12(17)5-6-20-18(13)19/h3-9H,1-2H3
InChIKeyUWLFHOJXBVMAQZ-UHFFFAOYSA-N
XLogP4.61
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-8,9-dimethoxybenzo[c][1,8]phenanthroline?
The IUPAC name of 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline (CID 46703645) is 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline.
What is the SMILES notation for 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline?
The canonical SMILES for 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline is COc1cc2cnc3c4ccnc(Cl)c4ccc3c2cc1OC.
What is the InChIKey of 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline?
The InChIKey is UWLFHOJXBVMAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O2/c1-22-15-7-10-9-21-17-11(14(10)8-16(15)23-2)3-4-13-12(17)5-6-20-18(13)19/h3-9H,1-2H3.
What are the key properties of 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline?
1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline has a molecular weight of 324.77 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8,9-dimethoxybenzo[c][1,8]phenanthroline is sourced from PubChem (CID 46703645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).