methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate

C8H11NO5 — CID 135488226

IUPACmethyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate
SMILESCCCC(=O)/C(N=O)=C(\O)C(=O)OC
InChIInChI=1S/C8H11NO5/c1-3-4-5(10)6(9-13)7(11)8(12)14-2/h11H,3-4H2,1-2H3/b7-6+
InChIKeyCSXDDGBMKDKWRB-VOTSOKGWSA-N
MW201.18 g/mol
LogP1.06
Rot. Bonds5

About methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate

methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate (PubChem CID 135488226) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate
PubChem CID135488226
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Namemethyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate
SMILESCCCC(=O)/C(N=O)=C(\O)C(=O)OC
InChIInChI=1S/C8H11NO5/c1-3-4-5(10)6(9-13)7(11)8(12)14-2/h11H,3-4H2,1-2H3/b7-6+
InChIKeyCSXDDGBMKDKWRB-VOTSOKGWSA-N
XLogP1.06
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.06
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

dimethyl 2,3-dipropylbut-2-enedioate
CID 86118404
(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
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
CID 156594935
CID 156594935
azane;methyl 2-propan-2-ylidenepentanoate
CID 174405729
dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
methyl 2-(1,2-dimethoxyethylidene)-3-oxohexanoate
CID 141113135
methyl 2,3-dioxotetracosanoate
CID 174604559
2-methoxyimino-3-oxohexanoic acid
CID 57203459
methyl 3-amino-2-ethylhex-2-enoate
CID 174974827

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate?
The IUPAC name of methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate (CID 135488226) is methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate.
What is the SMILES notation for methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate?
The canonical SMILES for methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate is CCCC(=O)/C(N=O)=C(\O)C(=O)OC.
What is the InChIKey of methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate?
The InChIKey is CSXDDGBMKDKWRB-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H11NO5/c1-3-4-5(10)6(9-13)7(11)8(12)14-2/h11H,3-4H2,1-2H3/b7-6+.
What are the key properties of methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate?
methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate has a molecular weight of 201.18 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-hydroxy-3-nitroso-4-oxohept-2-enoate is sourced from PubChem (CID 135488226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).