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

C7H5NO5 — CID 54046694

IUPAC3-(furan-2-yl)-2-nitroprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10)
InChIKeyLQBVPPAHXKOEOY-UHFFFAOYSA-N
MW183.12 g/mol
LogP0.98
Rot. Bonds3

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

3-(furan-2-yl)-2-nitroprop-2-enoic acid (PubChem CID 54046694) has the molecular formula C7H5NO5 and a molecular weight of 183.12 g/mol. Its IUPAC name is 3-(furan-2-yl)-2-nitroprop-2-enoic acid.

Molecular Properties

Compound Name3-(furan-2-yl)-2-nitroprop-2-enoic acid
PubChem CID54046694
Molecular FormulaC7H5NO5
Molecular Weight183.12 g/mol
Exact Mass183.02
IUPAC Name3-(furan-2-yl)-2-nitroprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccco1)[N+](=O)[O-]
InChIInChI=1S/C7H5NO5/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10)
InChIKeyLQBVPPAHXKOEOY-UHFFFAOYSA-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'}

Analyze 3-(furan-2-yl)-2-nitroprop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-Nitrovinyl)furan
CID 687331
2-[(1Z)-2-nitroprop-1-en-1-yl]furan
CID 6434142
2-(2-Nitroprop-1-en-1-yl)furan
CID 6138838
2-(2-Nitro-1-propen-1-yl)furan
CID 36409
2-(2-Nitroethenyl)furan
CID 12781
2-(2-Bromo-2-nitroethenyl)furan
CID 14993941
alpha-Nitro-5-bromo-2-furanacrylic acid, methyl ester
CID 93382
3-Buten-2-one, 4-(2-furanyl)-3-nitro-
CID 5047304
2-Azido-3-(2-furanyl)-2-propenoic acid ethyl ester
CID 12036514
Methyl (2z)-2-azido-3-(furan-2-yl)prop-2-enoate
CID 15272632
Furylnitroethylene
CID 19907887
3-(2-furanyl)-2-nitro-2-Propen-1-ol
CID 25257086

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-2-nitroprop-2-enoic acid?
The IUPAC name of 3-(furan-2-yl)-2-nitroprop-2-enoic acid (CID 54046694) is 3-(furan-2-yl)-2-nitroprop-2-enoic acid.
What is the SMILES notation for 3-(furan-2-yl)-2-nitroprop-2-enoic acid?
The canonical SMILES for 3-(furan-2-yl)-2-nitroprop-2-enoic acid is O=C(O)C(=Cc1ccco1)[N+](=O)[O-].
What is the InChIKey of 3-(furan-2-yl)-2-nitroprop-2-enoic acid?
The InChIKey is LQBVPPAHXKOEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5/c9-7(10)6(8(11)12)4-5-2-1-3-13-5/h1-4H,(H,9,10).
What are the key properties of 3-(furan-2-yl)-2-nitroprop-2-enoic acid?
3-(furan-2-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 3-(furan-2-yl)-2-nitroprop-2-enoic acid is sourced from PubChem (CID 54046694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).