1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

C18H13Cl2N3O2 — CID 43075151

IUPAC1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)c(=O)c1C#N
InChIInChI=1S/C18H13Cl2N3O2/c1-10-3-11(2)23(18(24)15(10)7-21)22-8-12-4-13-5-14(19)6-16(20)17(13)25-9-12/h3-6,8H,9H2,1-2H3/b22-8+
InChIKeyDHZGTNLCTSQYBQ-GZIVZEMBSA-N
MW374.23 g/mol
LogP3.95
Rot. Bonds2

About 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile

1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 43075151) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID43075151
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)c(=O)c1C#N
InChIInChI=1S/C18H13Cl2N3O2/c1-10-3-11(2)23(18(24)15(10)7-21)22-8-12-4-13-5-14(19)6-16(20)17(13)25-9-12/h3-6,8H,9H2,1-2H3/b22-8+
InChIKeyDHZGTNLCTSQYBQ-GZIVZEMBSA-N
XLogP3.95
TPSA67.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile (CID 43075151) is 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is Cc1cc(C)n(/N=C/C2=Cc3cc(Cl)cc(Cl)c3OC2)c(=O)c1C#N.
What is the InChIKey of 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is DHZGTNLCTSQYBQ-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-10-3-11(2)23(18(24)15(10)7-21)22-8-12-4-13-5-14(19)6-16(20)17(13)25-9-12/h3-6,8H,9H2,1-2H3/b22-8+.
What are the key properties of 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile?
1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 374.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6,8-dichloro-2H-chromen-3-yl)methylideneamino]-4,6-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 43075151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).