(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile

C10H4Cl2N2O — CID 23399237

IUPAC(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C10H4Cl2N2O/c1-14-7(5-13)2-6-3-8(11)10(15)9(12)4-6/h2-4,15H/b7-2-
InChIKeyNRQQNUOPGMDVQH-UQCOIBPSSA-N
MW239.06 g/mol
LogP3.48
Rot. Bonds1

About (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile

(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile (PubChem CID 23399237) has the molecular formula C10H4Cl2N2O and a molecular weight of 239.06 g/mol. Its IUPAC name is (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
PubChem CID23399237
Molecular FormulaC10H4Cl2N2O
Molecular Weight239.06 g/mol
Exact Mass237.97
IUPAC Name(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C\c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C10H4Cl2N2O/c1-14-7(5-13)2-6-3-8(11)10(15)9(12)4-6/h2-4,15H/b7-2-
InChIKeyNRQQNUOPGMDVQH-UQCOIBPSSA-N
XLogP3.48
TPSA48.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.06
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
(2E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4,5-diisocyanopyrrole-3-carbonitrile
CID 135794560
3-[4-[(E)-2-cyano-2-isocyanoethenyl]phenyl]-1-hydroxyprop-2-yn-1-olate
CID 169275668
(Z)-3-(4-butylphenyl)-2-isocyanoprop-2-enenitrile
CID 153310590
N-(4-chlorophenyl)-2-cyano-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 1354799
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
(E)-3-[2-[(Z)-2-cyano-2-isocyanoethenyl]-5,12-dimethyl-7,14-bis(sulfanylidene)quinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123387525
(E)-3-[(7E,14Z)-2-[(Z)-2-cyano-2-isocyanoethenyl]-7,14-bis[cyano(isocyano)methylidene]-5,12-dimethylquinolino[2,3-b]acridin-9-yl]-2-isocyanoprop-2-enenitrile
CID 123947445
(Z)-3-[4-[(1S,2S)-2-hydroxycyclopentyl]oxyphenyl]-2-isocyanoprop-2-enenitrile
CID 58115939
2,6-dichloro-4-(2-methylprop-1-enyl)benzonitrile
CID 167443748
2-(1-benzofuran-2-carbonyl)-3-(3,5-dichloro-4-hydroxyphenyl)prop-2-enenitrile
CID 74047601
(Z)-3-[6-[(E)-2-cyano-2-isocyanoethenyl]-3,7-diphenylanthracen-2-yl]-2-isocyanoprop-2-enenitrile
CID 140815733

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile (CID 23399237) is (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile?
The InChIKey is NRQQNUOPGMDVQH-UQCOIBPSSA-N. The full InChI is InChI=1S/C10H4Cl2N2O/c1-14-7(5-13)2-6-3-8(11)10(15)9(12)4-6/h2-4,15H/b7-2-.
What are the key properties of (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile?
(Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile has a molecular weight of 239.06 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dichloro-4-hydroxyphenyl)-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 23399237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).