1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine

C20H19ClN2 — CID 123764547

IUPAC1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine
SMILES[H]/N=C(\C(=C)C)c1cccc(C=CC2=CC=NC(Cl)=C=CC2)c1C
InChIInChI=1S/C20H19ClN2/c1-14(2)20(22)18-8-5-7-17(15(18)3)11-10-16-6-4-9-19(21)23-13-12-16/h4-5,7-8,10-13,22H,1,6H2,2-3H3/b11-10?,16-12?,22-20+,23-13?
InChIKeyNFTNJGQQUFNHMA-GGPLTTMKSA-N
MW322.84 g/mol
LogP5.59
Rot. Bonds4

About 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine

1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine (PubChem CID 123764547) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine.

Molecular Properties

Compound Name1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine
PubChem CID123764547
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC Name1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine
SMILES[H]/N=C(\C(=C)C)c1cccc(C=CC2=CC=NC(Cl)=C=CC2)c1C
InChIInChI=1S/C20H19ClN2/c1-14(2)20(22)18-8-5-7-17(15(18)3)11-10-16-6-4-9-19(21)23-13-12-16/h4-5,7-8,10-13,22H,1,6H2,2-3H3/b11-10?,16-12?,22-20+,23-13?
InChIKeyNFTNJGQQUFNHMA-GGPLTTMKSA-N
XLogP5.59
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine?
The IUPAC name of 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine (CID 123764547) is 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine.
What is the SMILES notation for 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine?
The canonical SMILES for 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine is [H]/N=C(\C(=C)C)c1cccc(C=CC2=CC=NC(Cl)=C=CC2)c1C.
What is the InChIKey of 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine?
The InChIKey is NFTNJGQQUFNHMA-GGPLTTMKSA-N. The full InChI is InChI=1S/C20H19ClN2/c1-14(2)20(22)18-8-5-7-17(15(18)3)11-10-16-6-4-9-19(21)23-13-12-16/h4-5,7-8,10-13,22H,1,6H2,2-3H3/b11-10?,16-12?,22-20+,23-13?.
What are the key properties of 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine?
1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine has a molecular weight of 322.84 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(8-chloro-1-azacycloocta-1,3,6,7-tetraen-4-yl)ethenyl]-2-methylphenyl]-2-methylprop-2-en-1-imine is sourced from PubChem (CID 123764547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).