ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate

C10H13NO3 — CID 123442075

IUPACethyl 2-methylidene-5-nitrosohepta-3,5-dienoate
SMILESC=C(C=CC(=CC)N=O)C(=O)OCC
InChIInChI=1S/C10H13NO3/c1-4-9(11-13)7-6-8(3)10(12)14-5-2/h4,6-7H,3,5H2,1-2H3
InChIKeySGWZVISGSUVRCM-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.33
Rot. Bonds5

About ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate

ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate (PubChem CID 123442075) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate.

Molecular Properties

Compound Nameethyl 2-methylidene-5-nitrosohepta-3,5-dienoate
PubChem CID123442075
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 2-methylidene-5-nitrosohepta-3,5-dienoate
SMILESC=C(C=CC(=CC)N=O)C(=O)OCC
InChIInChI=1S/C10H13NO3/c1-4-9(11-13)7-6-8(3)10(12)14-5-2/h4,6-7H,3,5H2,1-2H3
InChIKeySGWZVISGSUVRCM-UHFFFAOYSA-N
XLogP2.33
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
methyl (3Z)-4-amino-2-methylidenehexa-3,5-dienoate
CID 88561213
ethyl (3Z,5E)-5-amino-2-methylidenehepta-3,5-dienoate
CID 89180128
methyl (3Z,5E)-2-methylidene-5-nitrohepta-3,5-dienoate
CID 126595759
[(2E,3E)-2-ethylidene-3-nitrosohexa-3,5-dienyl] 2-methylpropanoate
CID 132204722
[(2E,3E)-3-nitroso-2-prop-2-enylidenehexa-3,5-dienyl] 2-methylpropanoate
CID 139318160
ethane;methyl (2E)-4-nitro-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 141851442
ethyl (3Z)-5-diazenyl-2-methylidenehexa-3,5-dienoate
CID 141880251
Ethane;methyl 4-nitrosocyclohepta-1,3,5-triene-1-carboxylate
CID 143788277
ethyl (3Z)-5-amino-2-methylidenehexa-3,5-dienoate
CID 144558477
methyl (2E,3Z)-2-ethylidene-5-nitrohexa-3,5-dienoate
CID 156272280
methyl (E)-2-methylidene-4-nitropent-3-enoate
CID 163580999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate?
The IUPAC name of ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate (CID 123442075) is ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate.
What is the SMILES notation for ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate?
The canonical SMILES for ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate is C=C(C=CC(=CC)N=O)C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate?
The InChIKey is SGWZVISGSUVRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-9(11-13)7-6-8(3)10(12)14-5-2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate?
ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate has a molecular weight of 195.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-5-nitrosohepta-3,5-dienoate is sourced from PubChem (CID 123442075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).