3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid

C9H7NO5 — CID 53401649

IUPAC3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C9H7NO5/c11-8(12)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,11,12)
InChIKeyNBECSRZXAMQLLS-UHFFFAOYSA-N
MW209.16 g/mol
LogP1.40
Rot. Bonds3

About 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid

3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid (PubChem CID 53401649) has the molecular formula C9H7NO5 and a molecular weight of 209.16 g/mol. Its IUPAC name is 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
PubChem CID53401649
Molecular FormulaC9H7NO5
Molecular Weight209.16 g/mol
Exact Mass209.03
IUPAC Name3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C9H7NO5/c11-8(12)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,11,12)
InChIKeyNBECSRZXAMQLLS-UHFFFAOYSA-N
XLogP1.40
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.16
LogP ≤ 51.40
H-Bond Donors ≤ 52
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

3-(2-hydroxy-3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 71324009
2-nitro-6-(2-phenylethenyl)phenol
CID 57159436
4-(2-hydroxy-3-nitrophenyl)but-3-enoic acid
CID 170484016
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
2-[3-(methylamino)prop-1-enyl]-6-nitrophenol
CID 169474040
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
2-[2,3-diamino-4-(2-hydroxy-3-nitrophenyl)buta-1,3-dienyl]-6-nitrophenol
CID 173446234
(E)-3-(3-chloro-2-nitrophenyl)prop-2-enoic acid
CID 22023214
(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627
methyl 4-(2-hydroxy-3-nitrophenyl)but-3-enoate
CID 170501357

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid (CID 53401649) is 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid is O=C(O)C=Cc1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is NBECSRZXAMQLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO5/c11-8(12)5-4-6-2-1-3-7(9(6)13)10(14)15/h1-5,13H,(H,11,12).
What are the key properties of 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid?
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 209.16 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 53401649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).