(E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid

C7H5NO5 — CID 135364651

IUPAC(E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c9-7(10)6(8(11)12)3-5-1-2-13-4-5/h1-4H,(H,9,10)/b6-3+
InChIKeyCYJRTAJAUFBKMH-ZZXKWVIFSA-N
MW183.12 g/mol
LogP0.98
Rot. Bonds3

About (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid

(E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid (PubChem CID 135364651) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid
PubChem CID135364651
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name(E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccoc1)[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c9-7(10)6(8(11)12)3-5-1-2-13-4-5/h1-4H,(H,9,10)/b6-3+
InChIKeyCYJRTAJAUFBKMH-ZZXKWVIFSA-N
XLogP0.98
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.12
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid?
The IUPAC name of (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid (CID 135364651) is (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid?
The canonical SMILES for (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid is O=C(O)/C(=C\c1ccoc1)[N+](=O)[O-].
What is the InChIKey of (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid?
The InChIKey is CYJRTAJAUFBKMH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H5NO5/c9-7(10)6(8(11)12)3-5-1-2-13-4-5/h1-4H,(H,9,10)/b6-3+.
What are the key properties of (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid?
(E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid has a molecular weight of 183.12 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-3-yl)-2-nitroprop-2-enoic acid is sourced from PubChem (CID 135364651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).