2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline

C15H13Cl2N3O — CID 141015304

IUPAC2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline
SMILESCOc1ccc2c(c1)N(Cc1ccncc1)N(Cl)C(Cl)=C2
InChIInChI=1S/C15H13Cl2N3O/c1-21-13-3-2-12-8-15(16)20(17)19(14(12)9-13)10-11-4-6-18-7-5-11/h2-9H,10H2,1H3
InChIKeyQUOOUDATWJVQGA-UHFFFAOYSA-N
MW322.20 g/mol
LogP4.02
Rot. Bonds3

About 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline

2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline (PubChem CID 141015304) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.20 g/mol. Its IUPAC name is 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline.

Molecular Properties

Compound Name2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline
PubChem CID141015304
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.20 g/mol
Exact Mass321.04
IUPAC Name2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline
SMILESCOc1ccc2c(c1)N(Cc1ccncc1)N(Cl)C(Cl)=C2
InChIInChI=1S/C15H13Cl2N3O/c1-21-13-3-2-12-8-15(16)20(17)19(14(12)9-13)10-11-4-6-18-7-5-11/h2-9H,10H2,1H3
InChIKeyQUOOUDATWJVQGA-UHFFFAOYSA-N
XLogP4.02
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline?
The IUPAC name of 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline (CID 141015304) is 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline.
What is the SMILES notation for 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline?
The canonical SMILES for 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline is COc1ccc2c(c1)N(Cc1ccncc1)N(Cl)C(Cl)=C2.
What is the InChIKey of 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline?
The InChIKey is QUOOUDATWJVQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O/c1-21-13-3-2-12-8-15(16)20(17)19(14(12)9-13)10-11-4-6-18-7-5-11/h2-9H,10H2,1H3.
What are the key properties of 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline?
2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline has a molecular weight of 322.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-7-methoxy-1-(pyridin-4-ylmethyl)cinnoline is sourced from PubChem (CID 141015304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).