2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile

C19H14ClFN4O2 — CID 6079542

IUPAC2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(-n2cccc2/C=N\OCc2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C19H14ClFN4O2/c1-26-18-7-8-23-19(14(18)10-22)25-9-3-4-13(25)11-24-27-12-15-16(20)5-2-6-17(15)21/h2-9,11H,12H2,1H3/b24-11-
InChIKeyBSLFCPYXOBGSKJ-MYKKPKGFSA-N
MW384.80 g/mol
LogP4.10
Rot. Bonds6

About 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile

2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile (PubChem CID 6079542) has the molecular formula C19H14ClFN4O2 and a molecular weight of 384.80 g/mol. Its IUPAC name is 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile
PubChem CID6079542
Molecular FormulaC19H14ClFN4O2
Molecular Weight384.80 g/mol
Exact Mass384.08
IUPAC Name2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile
SMILESCOc1ccnc(-n2cccc2/C=N\OCc2c(F)cccc2Cl)c1C#N
InChIInChI=1S/C19H14ClFN4O2/c1-26-18-7-8-23-19(14(18)10-22)25-9-3-4-13(25)11-24-27-12-15-16(20)5-2-6-17(15)21/h2-9,11H,12H2,1H3/b24-11-
InChIKeyBSLFCPYXOBGSKJ-MYKKPKGFSA-N
XLogP4.10
TPSA72.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile (CID 6079542) is 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile is COc1ccnc(-n2cccc2/C=N\OCc2c(F)cccc2Cl)c1C#N.
What is the InChIKey of 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile?
The InChIKey is BSLFCPYXOBGSKJ-MYKKPKGFSA-N. The full InChI is InChI=1S/C19H14ClFN4O2/c1-26-18-7-8-23-19(14(18)10-22)25-9-3-4-13(25)11-24-27-12-15-16(20)5-2-6-17(15)21/h2-9,11H,12H2,1H3/b24-11-.
What are the key properties of 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile?
2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile has a molecular weight of 384.80 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-(2-chloro-6-fluorophenyl)methoxyiminomethyl]pyrrol-1-yl]-4-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 6079542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).