2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid

C12H13NO5 — CID 101056535

IUPAC2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
SMILESC=CCC(O)(Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13NO5/c1-2-7-12(16,11(14)15)8-9-5-3-4-6-10(9)13(17)18/h2-6,16H,1,7-8H2,(H,14,15)
InChIKeySNJKNTDQFGFYIY-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.53
Rot. Bonds6

About 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid

2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid (PubChem CID 101056535) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
PubChem CID101056535
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid
SMILESC=CCC(O)(Cc1ccccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H13NO5/c1-2-7-12(16,11(14)15)8-9-5-3-4-6-10(9)13(17)18/h2-6,16H,1,7-8H2,(H,14,15)
InChIKeySNJKNTDQFGFYIY-UHFFFAOYSA-N
XLogP1.53
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-amino-3-methyl-2-[(2-nitrophenyl)methyl]butanoic acid
CID 20532734
2-acetamido-2-[(2-nitrophenyl)methyl]propanedioic acid
CID 70088085
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
2-(diethylamino)-2-methyl-3-(2-nitrophenyl)propanoic acid
CID 84752461
(2-nitrophenyl)methylcarbamic acid
CID 18621803
methyl (2R)-2-hydroxy-2-[(2-nitrophenyl)methyl]-4-oxododecanoate
CID 24749858
2-(2-nitrophenyl)-N-oxoacetamide
CID 174738474
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2-nitrophenyl)methanol
CID 11923
2-methyl-2-[(2-nitrophenyl)methylsulfonylamino]propanoic acid
CID 62022787
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid?
The IUPAC name of 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid (CID 101056535) is 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid.
What is the SMILES notation for 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid?
The canonical SMILES for 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid is C=CCC(O)(Cc1ccccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid?
The InChIKey is SNJKNTDQFGFYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-7-12(16,11(14)15)8-9-5-3-4-6-10(9)13(17)18/h2-6,16H,1,7-8H2,(H,14,15).
What are the key properties of 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid?
2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2-nitrophenyl)methyl]pent-4-enoic acid is sourced from PubChem (CID 101056535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).