(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide

C11H10N2O3 — CID 155452093

IUPAC(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C\O)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H10N2O3/c1-13(11(16)6-7-14)10-4-2-9(3-5-10)12-8-15/h2-7,14H,1H3/b7-6-
InChIKeyCHZGERXLTVEZCQ-SREVYHEPSA-N
MW218.21 g/mol
LogP1.69
Rot. Bonds3

About (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide

(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide (PubChem CID 155452093) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide
PubChem CID155452093
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide
SMILESCN(C(=O)/C=C\O)c1ccc(N=C=O)cc1
InChIInChI=1S/C11H10N2O3/c1-13(11(16)6-7-14)10-4-2-9(3-5-10)12-8-15/h2-7,14H,1H3/b7-6-
InChIKeyCHZGERXLTVEZCQ-SREVYHEPSA-N
XLogP1.69
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
2-(4-isocyanato-N-methylanilino)ethanol
CID 169353633
(Z)-but-2-enedial;(Z)-N-[4-(dimethylamino)phenyl]-N-methyl-4-oxobut-2-enamide
CID 145403709
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
(E)-4-(4-chloro-N-methylanilino)-4-oxobut-2-enoic acid
CID 115177102
N-methyl-N-(4-methylsulfonylphenyl)-2-oxoacetamide
CID 115166097
(4-isocyanatophenyl)methanamine
CID 159976102
1,4-bis[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 22677120
trimethylsilyl 4-isocyanatobenzoate
CID 637657
(15N)isocyanatobenzene
CID 71309417
4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide?
The IUPAC name of (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide (CID 155452093) is (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide is CN(C(=O)/C=C\O)c1ccc(N=C=O)cc1.
What is the InChIKey of (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide?
The InChIKey is CHZGERXLTVEZCQ-SREVYHEPSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-13(11(16)6-7-14)10-4-2-9(3-5-10)12-8-15/h2-7,14H,1H3/b7-6-.
What are the key properties of (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide?
(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide has a molecular weight of 218.21 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 155452093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).