methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate

C10H13NO4 — CID 154243142

IUPACmethyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCCC1=CCC(C(=O)OC)([N+](=O)[O-])C=C1
InChIInChI=1S/C10H13NO4/c1-3-8-4-6-10(7-5-8,11(13)14)9(12)15-2/h4-6H,3,7H2,1-2H3
InChIKeyYXIUFDAXOROJFO-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.47
Rot. Bonds3

About methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate

methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 154243142) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID154243142
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESCCC1=CCC(C(=O)OC)([N+](=O)[O-])C=C1
InChIInChI=1S/C10H13NO4/c1-3-8-4-6-10(7-5-8,11(13)14)9(12)15-2/h4-6H,3,7H2,1-2H3
InChIKeyYXIUFDAXOROJFO-UHFFFAOYSA-N
XLogP1.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Methyl-1-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 129680584
Methyl 4-iodo-1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 140069037
(1-Nitrocyclohexa-2,4-diene-1-carbonyl) 1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 141092488
ethane;methyl (3E,5Z)-3-ethenyl-4-nitrohepta-3,5-dienoate
CID 144561499
Dimethyl 1-nitrocyclohexa-3,5-diene-1,2-dicarboxylate
CID 153939507
Methyl 3-nitro-6-(oxomethylidene)cyclohexa-2,4-diene-1-carboxylate
CID 161968746
Methyl 4-(bromomethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 163204340
Methyl 4-(1-bromoethyl)-1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 163204341
Ethyl 2-nitro-2-prop-2-enylpenta-3,4-dienoate
CID 171479150
methyl (3Z)-3-ethenyl-5-nitrohexa-3,5-dienoate
CID 171511103
Ethyl 6-methyl-1-nitrocyclohexa-2,4-diene-1-carboxylate
CID 173569345
ethyl (4E)-2-nitro-2-prop-2-enylhepta-4,6-dienoate
CID 71608285

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate (CID 154243142) is methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate is CCC1=CCC(C(=O)OC)([N+](=O)[O-])C=C1.
What is the InChIKey of methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YXIUFDAXOROJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-8-4-6-10(7-5-8,11(13)14)9(12)15-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate?
methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-1-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 154243142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).