[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium

C5H7ClNO3+ — CID 163762488

IUPAC[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium
SMILES[H]/N=C(/C=C(\[OH2+])C(=O)Cl)OC
InChIInChI=1S/C5H6ClNO3/c1-10-4(7)2-3(8)5(6)9/h2,7-8H,1H3/p+1/b3-2-,7-4-
InChIKeyLZJUXBUYIPAHRR-JXPISWCDSA-O
MW164.57 g/mol
LogP-0.02
Rot. Bonds2

About [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium

[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium (PubChem CID 163762488) has the molecular formula C5H7ClNO3+ and a molecular weight of 164.57 g/mol. Its IUPAC name is [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium.

Molecular Properties

Compound Name[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium
PubChem CID163762488
Molecular FormulaC5H7ClNO3+
Molecular Weight164.57 g/mol
Exact Mass164.01
IUPAC Name[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium
SMILES[H]/N=C(/C=C(\[OH2+])C(=O)Cl)OC
InChIInChI=1S/C5H6ClNO3/c1-10-4(7)2-3(8)5(6)9/h2,7-8H,1H3/p+1/b3-2-,7-4-
InChIKeyLZJUXBUYIPAHRR-JXPISWCDSA-O
XLogP-0.02
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.57
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-imino-4-methoxybut-2-enoic acid
CID 174379959
methyl 2-chloro-2-oxoethanimidate
CID 88665877
[(Z)-4-imino-5-methoxy-5-oxopent-2-en-2-yl]oxidanium
CID 163985727
methyl (E)-4-aminooxy-4-iminobut-2-enoate
CID 138721092
methyl 3-amino-3-imino-2,2-dimethylpropanoate;hydrochloride
CID 170558694
azane;methyl carbonochloridate
CID 126567257
3-methoxybut-2-enoyl chloride
CID 54557484
(E)-3,5-dichloro-2,5-diiminopent-3-enoyl chloride
CID 169052382
2-imino-3-methylbutanoyl chloride
CID 142079723
carbamimidoyl 2-acetamidoacetate
CID 141431233
1,2-dichloro-1-methoxyethene
CID 76710565
methyl 2-(methylamino)-2-oxoethanimidate
CID 19391257

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium?
The IUPAC name of [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium (CID 163762488) is [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium.
What is the SMILES notation for [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium?
The canonical SMILES for [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium is [H]/N=C(/C=C(\[OH2+])C(=O)Cl)OC.
What is the InChIKey of [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium?
The InChIKey is LZJUXBUYIPAHRR-JXPISWCDSA-O. The full InChI is InChI=1S/C5H6ClNO3/c1-10-4(7)2-3(8)5(6)9/h2,7-8H,1H3/p+1/b3-2-,7-4-.
What are the key properties of [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium?
[(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium has a molecular weight of 164.57 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-chloro-4-imino-4-methoxy-1-oxobut-2-en-2-yl]oxidanium is sourced from PubChem (CID 163762488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).