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

C8H7NO5 — CID 10512117

IUPACmethyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-13-8(10)7(9(11)12)5-6-3-2-4-14-6/h2-5H,1H3/b7-5+
InChIKeyZUEPECDFMFZCNG-FNORWQNLSA-N
MW197.15 g/mol
LogP1.07
Rot. Bonds3

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

methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate (PubChem CID 10512117) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
PubChem CID10512117
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Namemethyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccco1)[N+](=O)[O-]
InChIInChI=1S/C8H7NO5/c1-13-8(10)7(9(11)12)5-6-3-2-4-14-6/h2-5H,1H3/b7-5+
InChIKeyZUEPECDFMFZCNG-FNORWQNLSA-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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Related Compounds

methyl (E)-3-(5-methylfuran-2-yl)-2-nitroprop-2-enoate
CID 23274063
methyl 2-nitro-3-phenylprop-2-enoate
CID 2841636
methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
CID 23274857
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
(Z)-3-(furan-2-yl)-2-nitroprop-2-enal
CID 59665521
methyl (2E,4E)-2-acetyl-5-(furan-2-yl)-4-methylpenta-2,4-dienoate
CID 5363486
(Z)-3-(furan-2-yl)-2-methoxyprop-2-enal
CID 102492012
2-(furan-2-ylmethylidene)-4-nitrobutanoic acid
CID 175921015
furan-2-carbaldehyde;nitromethane
CID 23020378
methyl (E)-3-(furan-2-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoate
CID 10357490
methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
CID 2207895
methyl 2-nitro-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71335673

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate?
The IUPAC name of methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate (CID 10512117) is methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate?
The canonical SMILES for methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate is COC(=O)/C(=C\c1ccco1)[N+](=O)[O-].
What is the InChIKey of methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate?
The InChIKey is ZUEPECDFMFZCNG-FNORWQNLSA-N. The full InChI is InChI=1S/C8H7NO5/c1-13-8(10)7(9(11)12)5-6-3-2-4-14-6/h2-5H,1H3/b7-5+.
What are the key properties of methyl (E)-3-(furan-2-yl)-2-nitroprop-2-enoate?
methyl (E)-3-(furan-2-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 (E)-3-(furan-2-yl)-2-nitroprop-2-enoate is sourced from PubChem (CID 10512117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).