dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate

C12H19NO6 — CID 101497479

IUPACdimethyl 2-methylidene-3-(1-nitropentyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6/c1-5-6-7-9(13(16)17)10(12(15)19-4)8(2)11(14)18-3/h9-10H,2,5-7H2,1,3-4H3
InChIKeyMSZZAXXANRTPFF-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.34
Rot. Bonds8

About dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate

dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate (PubChem CID 101497479) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-methylidene-3-(1-nitropentyl)butanedioate
PubChem CID101497479
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namedimethyl 2-methylidene-3-(1-nitropentyl)butanedioate
SMILESC=C(C(=O)OC)C(C(=O)OC)C(CCCC)[N+](=O)[O-]
InChIInChI=1S/C12H19NO6/c1-5-6-7-9(13(16)17)10(12(15)19-4)8(2)11(14)18-3/h9-10H,2,5-7H2,1,3-4H3
InChIKeyMSZZAXXANRTPFF-UHFFFAOYSA-N
XLogP1.34
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate?
The IUPAC name of dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate (CID 101497479) is dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate.
What is the SMILES notation for dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate?
The canonical SMILES for dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate is C=C(C(=O)OC)C(C(=O)OC)C(CCCC)[N+](=O)[O-].
What is the InChIKey of dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate?
The InChIKey is MSZZAXXANRTPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-5-6-7-9(13(16)17)10(12(15)19-4)8(2)11(14)18-3/h9-10H,2,5-7H2,1,3-4H3.
What are the key properties of dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate?
dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate has a molecular weight of 273.28 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methylidene-3-(1-nitropentyl)butanedioate is sourced from PubChem (CID 101497479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).