methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate

C11H11NO5 — CID 70416373

IUPACmethyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate
SMILESCOC(=O)CC(=O)C=C1C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C11H11NO5/c1-17-11(14)7-10(13)6-8-3-2-4-9(5-8)12(15)16/h2-4,6H,5,7H2,1H3
InChIKeyMVMCDDPGXOUXHQ-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.17
Rot. Bonds4

About methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate

methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate (PubChem CID 70416373) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate
PubChem CID70416373
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namemethyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate
SMILESCOC(=O)CC(=O)C=C1C=CC=C([N+](=O)[O-])C1
InChIInChI=1S/C11H11NO5/c1-17-11(14)7-10(13)6-8-3-2-4-9(5-8)12(15)16/h2-4,6H,5,7H2,1H3
InChIKeyMVMCDDPGXOUXHQ-UHFFFAOYSA-N
XLogP1.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate?
The IUPAC name of methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate (CID 70416373) is methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate.
What is the SMILES notation for methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate?
The canonical SMILES for methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate is COC(=O)CC(=O)C=C1C=CC=C([N+](=O)[O-])C1.
What is the InChIKey of methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate?
The InChIKey is MVMCDDPGXOUXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-11(14)7-10(13)6-8-3-2-4-9(5-8)12(15)16/h2-4,6H,5,7H2,1H3.
What are the key properties of methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate?
methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate has a molecular weight of 237.21 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-nitrocyclohexa-2,4-dien-1-ylidene)-3-oxobutanoate is sourced from PubChem (CID 70416373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).