methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate

C9H9NO5 — CID 23274063

IUPACmethyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C)o1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-6-3-4-7(15-6)5-8(10(12)13)9(11)14-2/h3-5H,1-2H3/b8-5+
InChIKeyOBCVQRHNMBIIRM-VMPITWQZSA-N
MW211.17 g/mol
LogP1.38
Rot. Bonds3

About methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate

methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate (PubChem CID 23274063) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
PubChem CID23274063
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Namemethyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccc(C)o1)[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-6-3-4-7(15-6)5-8(10(12)13)9(11)14-2/h3-5H,1-2H3/b8-5+
InChIKeyOBCVQRHNMBIIRM-VMPITWQZSA-N
XLogP1.38
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.38
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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Related Compounds

methyl (E)-3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate
CID 23274186
methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
CID 23274857
methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
CID 10512117
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
2-methyl-5-[(Z)-3-methyl-2-nitrobut-1-enyl]furan
CID 115347684
methyl (Z)-2-nitrobut-2-enoate
CID 12572507
methyl 2-benzamido-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2874468
4-O-tert-butyl 1-O-methyl (2E)-2-[(5-methylfuran-2-yl)methylidene]butanedioate
CID 67485532
methyl (E)-3-(5-methylfuran-2-yl)-2-[(triphenyl-λ5-phosphanylidene)amino]prop-2-enoate
CID 171984511
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673
methyl 3-amino-2-nitroprop-2-enoate
CID 23278656
methyl (E)-3-(5-nitrofuran-2-yl)-2-phenylprop-2-enoate
CID 20519566

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate?
The IUPAC name of methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate (CID 23274063) is methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate is COC(=O)/C(=C\c1ccc(C)o1)[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate?
The InChIKey is OBCVQRHNMBIIRM-VMPITWQZSA-N. The full InChI is InChI=1S/C9H9NO5/c1-6-3-4-7(15-6)5-8(10(12)13)9(11)14-2/h3-5H,1-2H3/b8-5+.
What are the key properties of methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate?
methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate has a molecular weight of 211.17 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 23274063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).