1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate

C9H13NO6 — CID 11253231

IUPAC1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C(\CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-3-16-9(12)6-7(10(13)14)4-5-8(11)15-2/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKIXITEBXFOALLY-VOTSOKGWSA-N
MW231.20 g/mol
LogP0.66
Rot. Bonds6

About 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate

1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate (PubChem CID 11253231) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate
PubChem CID11253231
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate
SMILESCCOC(=O)/C=C(\CCC(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-3-16-9(12)6-7(10(13)14)4-5-8(11)15-2/h6H,3-5H2,1-2H3/b7-6+
InChIKeyKIXITEBXFOALLY-VOTSOKGWSA-N
XLogP0.66
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-nitropent-2-enoate
CID 11521161
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
ethyl (E)-3-nitrooct-2-enoate
CID 11435857
ethyl (E)-3-nitropent-2-enoate
CID 12436524
ethyl (Z)-3-nitrohex-2-enoate
CID 12436525
Ethyl 4-nitrocyclopenta-1,3-diene-1-carboxylate
CID 134890528
ethyl (Z)-3-nitrohept-2-enoate
CID 134893615
ethyl (Z)-3-nitrooct-2-enoate
CID 11160219
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528
Ethyl 3-nitropent-2-enoate
CID 72993389
ethyl (4E,6Z)-8-methoxy-4-nitronona-4,6,8-trienoate
CID 130285627
methyl (2Z,6E)-3-nitroocta-2,6-dienoate
CID 166943112

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate?
The IUPAC name of 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate (CID 11253231) is 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate is CCOC(=O)/C=C(\CCC(=O)OC)[N+](=O)[O-].
What is the InChIKey of 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate?
The InChIKey is KIXITEBXFOALLY-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H13NO6/c1-3-16-9(12)6-7(10(13)14)4-5-8(11)15-2/h6H,3-5H2,1-2H3/b7-6+.
What are the key properties of 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate?
1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate has a molecular weight of 231.20 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (E)-3-nitrohex-2-enedioate is sourced from PubChem (CID 11253231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).