3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid

C11H7NO5 — CID 53396381

IUPAC3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H7NO5/c13-11(14)4-2-9-6-7-5-8(12(15)16)1-3-10(7)17-9/h1-6H,(H,13,14)
InChIKeyJMNMWGHQIABWLM-UHFFFAOYSA-N
MW233.18 g/mol
LogP2.44
Rot. Bonds3

About 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid

3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid (PubChem CID 53396381) has the molecular formula C11H7NO5 and a molecular weight of 233.18 g/mol. Its IUPAC name is 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
PubChem CID53396381
Molecular FormulaC11H7NO5
Molecular Weight233.18 g/mol
Exact Mass233.03
IUPAC Name3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H7NO5/c13-11(14)4-2-9-6-7-5-8(12(15)16)1-3-10(7)17-9/h1-6H,(H,13,14)
InChIKeyJMNMWGHQIABWLM-UHFFFAOYSA-N
XLogP2.44
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.18
LogP ≤ 52.44
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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Related Compounds

ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
(E)-3-(2-chloro-4-nitrophenyl)prop-2-enoic acid
CID 5381990
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
(E)-3-[5-(4-nitrophenoxy)furan-2-yl]prop-2-enoic acid
CID 102537214
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
(4-hydroxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 154334241
3-benzo[e][1]benzofuran-2-ylprop-2-enoic acid
CID 86165631
(E)-3-(5-methyl-1-benzofuran-2-yl)prop-2-enoyl chloride
CID 10353432
(E)-3-(4-nitro-2-phenylphenyl)prop-2-enoic acid
CID 68978009
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396
6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid (CID 53396381) is 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid is O=C(O)C=Cc1cc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid?
The InChIKey is JMNMWGHQIABWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5/c13-11(14)4-2-9-6-7-5-8(12(15)16)1-3-10(7)17-9/h1-6H,(H,13,14).
What are the key properties of 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid?
3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid has a molecular weight of 233.18 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 53396381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).