2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid

C7H6N2O5 — CID 54089917

IUPAC2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid
SMILESC=CCOC(=O)ON=C(C#N)C(=O)O
InChIInChI=1S/C7H6N2O5/c1-2-3-13-7(12)14-9-5(4-8)6(10)11/h2H,1,3H2,(H,10,11)
InChIKeyMTCUXFINSODGCY-UHFFFAOYSA-N
MW198.13 g/mol
LogP0.29
Rot. Bonds4

About 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid

2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid (PubChem CID 54089917) has the molecular formula C7H6N2O5 and a molecular weight of 198.13 g/mol. Its IUPAC name is 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid.

Molecular Properties

Compound Name2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid
PubChem CID54089917
Molecular FormulaC7H6N2O5
Molecular Weight198.13 g/mol
Exact Mass198.03
IUPAC Name2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid
SMILESC=CCOC(=O)ON=C(C#N)C(=O)O
InChIInChI=1S/C7H6N2O5/c1-2-3-13-7(12)14-9-5(4-8)6(10)11/h2H,1,3H2,(H,10,11)
InChIKeyMTCUXFINSODGCY-UHFFFAOYSA-N
XLogP0.29
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.13
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enyl) carbonate;ethene
CID 87465968
[(E)-(2-amino-1-cyano-2-oxoethylidene)amino] 2-methylpropyl carbonate
CID 88659258
bis(prop-2-enyl) carbonate;isocyanic acid
CID 88769513
carbamic acid;prop-2-enyl carbamate
CID 87466810
ethene;2-prop-2-enoxycarbonyloxyethyl prop-2-enyl carbonate
CID 22459483
iodo prop-2-enyl carbonate
CID 87691823
benzene;prop-2-enyl carbamate
CID 174893735
ethyl 2-cyano-2-phenylmethoxycarbonyloxyiminoacetate
CID 54285299
prop-2-enyl 2-cyano-3-hydroxyprop-2-enoate
CID 87972102
prop-2-enyl 3-cyanoprop-2-enoate
CID 54340551
(2-prop-2-enoxycarbonyloxycyclobutyl) prop-2-enyl carbonate
CID 67366069
2-(3-aminohexa-2,5-dienylidene)propanedinitrile
CID 173359820

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid?
The IUPAC name of 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid (CID 54089917) is 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid.
What is the SMILES notation for 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid?
The canonical SMILES for 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid is C=CCOC(=O)ON=C(C#N)C(=O)O.
What is the InChIKey of 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid?
The InChIKey is MTCUXFINSODGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O5/c1-2-3-13-7(12)14-9-5(4-8)6(10)11/h2H,1,3H2,(H,10,11).
What are the key properties of 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid?
2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid has a molecular weight of 198.13 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-prop-2-enoxycarbonyloxyiminoacetic acid is sourced from PubChem (CID 54089917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).