methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate

C9H10N4O5 — CID 122642283

IUPACmethyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C\n1nnn(/C=C\C(=O)OC)c1=O
InChIInChI=1S/C9H10N4O5/c1-17-7(14)3-5-12-9(16)13(11-10-12)6-4-8(15)18-2/h3-6H,1-2H3/b5-3-,6-4-
InChIKeyMWKHFSWHLWTQSN-GLIMQPGKSA-N
MW254.20 g/mol
LogP-1.27
Rot. Bonds4

About methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate

methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate (PubChem CID 122642283) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate
PubChem CID122642283
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Namemethyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate
SMILESCOC(=O)/C=C\n1nnn(/C=C\C(=O)OC)c1=O
InChIInChI=1S/C9H10N4O5/c1-17-7(14)3-5-12-9(16)13(11-10-12)6-4-8(15)18-2/h3-6H,1-2H3/b5-3-,6-4-
InChIKeyMWKHFSWHLWTQSN-GLIMQPGKSA-N
XLogP-1.27
TPSA105.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 5-1.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[4-(2-deuteriopropan-2-yl)-5-oxotetrazol-1-yl]prop-2-enoate
CID 118874036
methyl (E)-3-[4-(2-methylsulfanylethyl)-5-oxotetrazol-1-yl]prop-2-enoate
CID 122642255
(E)-3-[4-(2-methoxy-2-oxoethyl)-5-oxotetrazol-1-yl]prop-2-enoic acid
CID 118872218
bromo(methoxy)methane;methyl (E)-3-[4-(methoxymethyl)-5-oxotetrazol-1-yl]prop-2-enoate;methyl (E)-3-(5-oxo-1H-tetrazol-4-yl)prop-2-enoate
CID 159538157
methyl 3-(4-oxopiperidin-1-yl)prop-2-enoate
CID 79895984
CID 160615105
CID 160615105
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl 3-(3-oxo-1,4-diazepan-1-yl)prop-2-enoate
CID 79897321
but-2-enedioic acid;dimethyl but-2-enedioate
CID 160537834
methyl but-2-enoate;hydrochloride
CID 174681562
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(5-oxo-4-phenyltetrazolidin-1-yl)prop-2-enoate
CID 126672667

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate (CID 122642283) is methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate is COC(=O)/C=C\n1nnn(/C=C\C(=O)OC)c1=O.
What is the InChIKey of methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate?
The InChIKey is MWKHFSWHLWTQSN-GLIMQPGKSA-N. The full InChI is InChI=1S/C9H10N4O5/c1-17-7(14)3-5-12-9(16)13(11-10-12)6-4-8(15)18-2/h3-6H,1-2H3/b5-3-,6-4-.
What are the key properties of methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate?
methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate has a molecular weight of 254.20 g/mol, XLogP of -1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[4-[(Z)-3-methoxy-3-oxoprop-1-enyl]-5-oxotetrazol-1-yl]prop-2-enoate is sourced from PubChem (CID 122642283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).