methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate

C7H9NO5 — CID 147676941

IUPACmethyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
SMILESCOC(=O)CC(O)=C(N=O)C(C)=O
InChIInChI=1S/C7H9NO5/c1-4(9)7(8-12)5(10)3-6(11)13-2/h10H,3H2,1-2H3
InChIKeyKYTWUGLFPUULKH-UHFFFAOYSA-N
MW187.15 g/mol
LogP0.67
Rot. Bonds4

About methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate

methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate (PubChem CID 147676941) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
PubChem CID147676941
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Namemethyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate
SMILESCOC(=O)CC(O)=C(N=O)C(C)=O
InChIInChI=1S/C7H9NO5/c1-4(9)7(8-12)5(10)3-6(11)13-2/h10H,3H2,1-2H3
InChIKeyKYTWUGLFPUULKH-UHFFFAOYSA-N
XLogP0.67
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-hydroxy-6-methyl-3-nitrosohept-3-en-2-one
CID 135823909
acetic acid;3-methoxy-3-oxopropanoic acid
CID 162325440
CID 136649677
CID 136649677
CID 87726616
CID 87726616
CID 172760784
CID 172760784
(Z)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
CID 135431326
(E)-4-hydroxy-6-methoxy-5-nitroso-6-oxohex-4-enoic acid
CID 135462471
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
dimethyl propanedioate;methanesulfonic acid
CID 172769091
methanol;bis(methyl 3-oxobutanoate);titanium
CID 87237560
barium(2+);hydride;methyl 3-oxobutanoate
CID 173421403
methyl 3-methoxyiminobutanoate
CID 72729968

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate?
The IUPAC name of methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate (CID 147676941) is methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate.
What is the SMILES notation for methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate?
The canonical SMILES for methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate is COC(=O)CC(O)=C(N=O)C(C)=O.
What is the InChIKey of methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate?
The InChIKey is KYTWUGLFPUULKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-4(9)7(8-12)5(10)3-6(11)13-2/h10H,3H2,1-2H3.
What are the key properties of methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate?
methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate has a molecular weight of 187.15 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-nitroso-5-oxohex-3-enoate is sourced from PubChem (CID 147676941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).