N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride

C11H8Cl4N2O — CID 89199587

IUPACN'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride
SMILESC=C(Cl)/C(Cl)=C(\N=C(\N)Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C11H8Cl4N2O/c1-5(12)9(14)10(17-11(15)16)7-4-6(13)2-3-8(7)18/h2-4,18H,1H2,(H2,16,17)/b10-9+
InChIKeyNCVVOFNWBXNBCI-MDZDMXLPSA-N
MW326.01 g/mol
LogP4.26
Rot. Bonds3

About N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride

N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride (PubChem CID 89199587) has the molecular formula C11H8Cl4N2O and a molecular weight of 326.01 g/mol. Its IUPAC name is N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride.

Molecular Properties

Compound NameN'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride
PubChem CID89199587
Molecular FormulaC11H8Cl4N2O
Molecular Weight326.01 g/mol
Exact Mass323.94
IUPAC NameN'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride
SMILESC=C(Cl)/C(Cl)=C(\N=C(\N)Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C11H8Cl4N2O/c1-5(12)9(14)10(17-11(15)16)7-4-6(13)2-3-8(7)18/h2-4,18H,1H2,(H2,16,17)/b10-9+
InChIKeyNCVVOFNWBXNBCI-MDZDMXLPSA-N
XLogP4.26
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.01
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-hydroxybenzenecarbothioamide
CID 135760562
2-buta-1,3-dien-2-yl-4-chlorophenol
CID 11095231
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
4-chloro-2-[(Z)-1-(methylideneamino)oxyprop-1-enyl]phenol
CID 142810870
5-chloro-2-hydroxybenzenecarbothioic S-acid;zinc
CID 88741905
calcium;5-chloro-2-hydroxybenzoic acid;hydride
CID 174504492
4-chloro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,2-diol
CID 171689350
4-chloro-2-[N-[[(5-chloro-2-hydroxyphenyl)-phenylmethylidene]amino]-C-phenylcarbonimidoyl]phenol
CID 3627789
5-chloro-2-hydroxy-N-sulfanylbenzamide
CID 130240285
(5-chloro-2-hydroxyphenyl)-(3,5-dichlorophenyl)methanone
CID 58962676
5-chloro-2-hydroxy-N-(2-methylprop-2-enyl)benzamide
CID 114617404
benzene-1,2-diol;4-chlorobenzene-1,2-diol
CID 22153361

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride?
The IUPAC name of N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride (CID 89199587) is N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride.
What is the SMILES notation for N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride?
The canonical SMILES for N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride is C=C(Cl)/C(Cl)=C(\N=C(\N)Cl)c1cc(Cl)ccc1O.
What is the InChIKey of N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride?
The InChIKey is NCVVOFNWBXNBCI-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H8Cl4N2O/c1-5(12)9(14)10(17-11(15)16)7-4-6(13)2-3-8(7)18/h2-4,18H,1H2,(H2,16,17)/b10-9+.
What are the key properties of N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride?
N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride has a molecular weight of 326.01 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-2,3-dichloro-1-(5-chloro-2-hydroxyphenyl)buta-1,3-dienyl]carbamimidoyl chloride is sourced from PubChem (CID 89199587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).