2-hydroxy-2-(3-nitrophenyl)acetate

C8H6NO5- — CID 19968019

IUPAC2-hydroxy-2-(3-nitrophenyl)acetate
SMILESO=C([O-])C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c10-7(8(11)12)5-2-1-3-6(4-5)9(13)14/h1-4,7,10H,(H,11,12)/p-1
InChIKeyKNSULVUQBMUBCX-UHFFFAOYSA-M
MW196.14 g/mol
LogP-0.62
Rot. Bonds3

About 2-hydroxy-2-(3-nitrophenyl)acetate

2-hydroxy-2-(3-nitrophenyl)acetate (PubChem CID 19968019) has the molecular formula C8H6NO5- and a molecular weight of 196.14 g/mol. Its IUPAC name is 2-hydroxy-2-(3-nitrophenyl)acetate.

Molecular Properties

Compound Name2-hydroxy-2-(3-nitrophenyl)acetate
PubChem CID19968019
Molecular FormulaC8H6NO5-
Molecular Weight196.14 g/mol
Exact Mass196.03
IUPAC Name2-hydroxy-2-(3-nitrophenyl)acetate
SMILESO=C([O-])C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c10-7(8(11)12)5-2-1-3-6(4-5)9(13)14/h1-4,7,10H,(H,11,12)/p-1
InChIKeyKNSULVUQBMUBCX-UHFFFAOYSA-M
XLogP-0.62
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.14
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-hydroxy-2-(3-nitrophenyl)acetate 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

(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856
(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
tert-butyl 2-[hydroxy-(3-nitrophenyl)methyl]prop-2-enoate
CID 101468909
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(3-nitrophenyl)acetate?
The IUPAC name of 2-hydroxy-2-(3-nitrophenyl)acetate (CID 19968019) is 2-hydroxy-2-(3-nitrophenyl)acetate.
What is the SMILES notation for 2-hydroxy-2-(3-nitrophenyl)acetate?
The canonical SMILES for 2-hydroxy-2-(3-nitrophenyl)acetate is O=C([O-])C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-hydroxy-2-(3-nitrophenyl)acetate?
The InChIKey is KNSULVUQBMUBCX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H7NO5/c10-7(8(11)12)5-2-1-3-6(4-5)9(13)14/h1-4,7,10H,(H,11,12)/p-1.
What are the key properties of 2-hydroxy-2-(3-nitrophenyl)acetate?
2-hydroxy-2-(3-nitrophenyl)acetate has a molecular weight of 196.14 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(3-nitrophenyl)acetate is sourced from PubChem (CID 19968019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).