ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate

C7H8N2O4 — CID 143550821

IUPACethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\O
InChIInChI=1S/C7H8N2O4/c1-2-13-7(12)9-6(11)5(3-8)4-10/h4,10H,2H2,1H3,(H,9,11,12)/b5-4-
InChIKeyNBNUNEIBXFVEOT-PLNGDYQASA-N
MW184.15 g/mol
LogP0.22
Rot. Bonds2

About ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate

ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate (PubChem CID 143550821) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
PubChem CID143550821
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Nameethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate
SMILESCCOC(=O)NC(=O)/C(C#N)=C\O
InChIInChI=1S/C7H8N2O4/c1-2-13-7(12)9-6(11)5(3-8)4-10/h4,10H,2H2,1H3,(H,9,11,12)/b5-4-
InChIKeyNBNUNEIBXFVEOT-PLNGDYQASA-N
XLogP0.22
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-cyano-3-(4-methylanilino)prop-2-enoyl]carbamate
CID 70546394
ethyl N-[(Z)-3-(N-amino-2,3,4,5,6-pentafluoroanilino)-2-cyanoprop-2-enoyl]carbamate
CID 88723933
ethyl N-[2-cyano-3-(4-fluoroanilino)prop-2-enoyl]carbamate
CID 3761854
ethyl N-[(Z)-2-cyano-3-(piperidin-1-ylamino)prop-2-enoyl]carbamate
CID 6383430
ethyl N-[2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]carbamate
CID 3903053
ethyl N-[(E)-2-cyano-3-(2,5-dimethylphenyl)prop-2-enoyl]carbamate
CID 102425098
ethyl N-[(Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]carbamate
CID 177431632
ethyl N-[2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]carbamate
CID 70547626
ethyl N-[(E)-2-cyano-3-(2,4,6-trichloroanilino)prop-2-enoyl]carbamate
CID 13014428
ethyl N-[2-cyano-3-(4-methoxyanilino)prop-2-enoyl]carbamate
CID 3759870
ethyl N-[(Z)-2-cyano-3-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]prop-2-enoyl]carbamate
CID 6373903
ethyl N-[(E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]carbamate
CID 102425102

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate?
The IUPAC name of ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate (CID 143550821) is ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate.
What is the SMILES notation for ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate?
The canonical SMILES for ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate is CCOC(=O)NC(=O)/C(C#N)=C\O.
What is the InChIKey of ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate?
The InChIKey is NBNUNEIBXFVEOT-PLNGDYQASA-N. The full InChI is InChI=1S/C7H8N2O4/c1-2-13-7(12)9-6(11)5(3-8)4-10/h4,10H,2H2,1H3,(H,9,11,12)/b5-4-.
What are the key properties of ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate?
ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate has a molecular weight of 184.15 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-2-cyano-3-hydroxyprop-2-enoyl]carbamate is sourced from PubChem (CID 143550821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).