(4-hydroxy-3-nitrophenyl) 2-methylpentanoate

C12H15NO5 — CID 134497741

IUPAC(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-3-4-8(2)12(15)18-9-5-6-11(14)10(7-9)13(16)17/h5-8,14H,3-4H2,1-2H3
InChIKeyGMEMIVULAIOZKG-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.64
Rot. Bonds5

About (4-hydroxy-3-nitrophenyl) 2-methylpentanoate

(4-hydroxy-3-nitrophenyl) 2-methylpentanoate (PubChem CID 134497741) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (4-hydroxy-3-nitrophenyl) 2-methylpentanoate.

Molecular Properties

Compound Name(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
PubChem CID134497741
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(4-hydroxy-3-nitrophenyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)Oc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15NO5/c1-3-4-8(2)12(15)18-9-5-6-11(14)10(7-9)13(16)17/h5-8,14H,3-4H2,1-2H3
InChIKeyGMEMIVULAIOZKG-UHFFFAOYSA-N
XLogP2.64
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.64
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-nitro-4-propan-2-yloxyphenol
CID 11820026
2-nitro-4-octan-2-yloxyphenol
CID 22922931
(5-fluoro-2-nitrophenyl) 2-methylpentanoate
CID 75981586
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915
4-[(2R)-2-methoxypropoxy]-2-nitrophenol
CID 170626778
(2S)-2-[(4-hydroxy-3-nitrophenyl)sulfonylamino]pentanoic acid
CID 107564888
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
ethyl (4R)-4-amino-5-(4-hydroxy-3-nitrophenyl)-2-methylpentanoate
CID 130374455
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
CID 171866600
4-hydroxy-N-methyl-3-nitro-N-pentan-2-ylbenzenesulfonamide
CID 43430440
(2,4-dinitrophenyl) 2-methyldodecanoate
CID 154640763
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-nitrophenyl) 2-methylpentanoate?
The IUPAC name of (4-hydroxy-3-nitrophenyl) 2-methylpentanoate (CID 134497741) is (4-hydroxy-3-nitrophenyl) 2-methylpentanoate.
What is the SMILES notation for (4-hydroxy-3-nitrophenyl) 2-methylpentanoate?
The canonical SMILES for (4-hydroxy-3-nitrophenyl) 2-methylpentanoate is CCCC(C)C(=O)Oc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-hydroxy-3-nitrophenyl) 2-methylpentanoate?
The InChIKey is GMEMIVULAIOZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-3-4-8(2)12(15)18-9-5-6-11(14)10(7-9)13(16)17/h5-8,14H,3-4H2,1-2H3.
What are the key properties of (4-hydroxy-3-nitrophenyl) 2-methylpentanoate?
(4-hydroxy-3-nitrophenyl) 2-methylpentanoate has a molecular weight of 253.25 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-nitrophenyl) 2-methylpentanoate is sourced from PubChem (CID 134497741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).