(Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride

C15H12ClF2N5 — CID 143662675

IUPAC(Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C\C(\N=C(/N)Cc1c(F)cc2ncccc2c1F)=N\[H]
InChIInChI=1S/C15H12ClF2N5/c16-12(19)3-4-13(20)23-14(21)6-9-10(17)7-11-8(15(9)18)2-1-5-22-11/h1-5,7,19H,6H2,(H3,20,21,23)/b4-3-,19-12-
InChIKeyYVMJABQNBZVSMP-HGKQMSTOSA-N
MW335.75 g/mol
LogP3.16
Rot. Bonds4

About (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride

(Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride (PubChem CID 143662675) has the molecular formula C15H12ClF2N5 and a molecular weight of 335.75 g/mol. Its IUPAC name is (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride
PubChem CID143662675
Molecular FormulaC15H12ClF2N5
Molecular Weight335.75 g/mol
Exact Mass335.07
IUPAC Name(Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride
SMILES[H]/N=C(Cl)/C=C\C(\N=C(/N)Cc1c(F)cc2ncccc2c1F)=N\[H]
InChIInChI=1S/C15H12ClF2N5/c16-12(19)3-4-13(20)23-14(21)6-9-10(17)7-11-8(15(9)18)2-1-5-22-11/h1-5,7,19H,6H2,(H3,20,21,23)/b4-3-,19-12-
InChIKeyYVMJABQNBZVSMP-HGKQMSTOSA-N
XLogP3.16
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride?
The IUPAC name of (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride (CID 143662675) is (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride.
What is the SMILES notation for (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride?
The canonical SMILES for (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride is [H]/N=C(Cl)/C=C\C(\N=C(/N)Cc1c(F)cc2ncccc2c1F)=N\[H].
What is the InChIKey of (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride?
The InChIKey is YVMJABQNBZVSMP-HGKQMSTOSA-N. The full InChI is InChI=1S/C15H12ClF2N5/c16-12(19)3-4-13(20)23-14(21)6-9-10(17)7-11-8(15(9)18)2-1-5-22-11/h1-5,7,19H,6H2,(H3,20,21,23)/b4-3-,19-12-.
What are the key properties of (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride?
(Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride has a molecular weight of 335.75 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[1-amino-2-(5,7-difluoroquinolin-6-yl)ethylidene]amino]-4-iminobut-2-enimidoyl chloride is sourced from PubChem (CID 143662675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).