methyl 3-(furan-3-yl)-2-nitroprop-2-enoate

C8H7NO5 — CID 141142868

IUPACmethyl 3-(furan-3-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)C(=Cc1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-13-8(10)7(9(11)12)4-6-2-3-14-5-6/h2-5H,1H3
InChIKeyQTEYABDNVRMPGB-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.07
Rot. Bonds3

About methyl 3-(furan-3-yl)-2-nitroprop-2-enoate

methyl 3-(furan-3-yl)-2-nitroprop-2-enoate (PubChem CID 141142868) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is methyl 3-(furan-3-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(furan-3-yl)-2-nitroprop-2-enoate
PubChem CID141142868
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Namemethyl 3-(furan-3-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)C(=Cc1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-13-8(10)7(9(11)12)4-6-2-3-14-5-6/h2-5H,1H3
InChIKeyQTEYABDNVRMPGB-UHFFFAOYSA-N
XLogP1.07
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-(furan-3-yl)-2-nitroprop-2-enoate?
The IUPAC name of methyl 3-(furan-3-yl)-2-nitroprop-2-enoate (CID 141142868) is methyl 3-(furan-3-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl 3-(furan-3-yl)-2-nitroprop-2-enoate?
The canonical SMILES for methyl 3-(furan-3-yl)-2-nitroprop-2-enoate is COC(=O)C(=Cc1ccoc1)[N+](=O)[O-].
What is the InChIKey of methyl 3-(furan-3-yl)-2-nitroprop-2-enoate?
The InChIKey is QTEYABDNVRMPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-13-8(10)7(9(11)12)4-6-2-3-14-5-6/h2-5H,1H3.
What are the key properties of methyl 3-(furan-3-yl)-2-nitroprop-2-enoate?
methyl 3-(furan-3-yl)-2-nitroprop-2-enoate has a molecular weight of 197.15 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 141142868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).