4-methyl-3-(3-nitrophenyl)pentan-2-ol

C12H17NO3 — CID 56637223

IUPAC4-methyl-3-(3-nitrophenyl)pentan-2-ol
SMILESCC(C)C(c1cccc([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C12H17NO3/c1-8(2)12(9(3)14)10-5-4-6-11(7-10)13(15)16/h4-9,12,14H,1-3H3
InChIKeyAFSJJDDKCUJARY-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.72
Rot. Bonds4

About 4-methyl-3-(3-nitrophenyl)pentan-2-ol

4-methyl-3-(3-nitrophenyl)pentan-2-ol (PubChem CID 56637223) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-methyl-3-(3-nitrophenyl)pentan-2-ol.

Molecular Properties

Compound Name4-methyl-3-(3-nitrophenyl)pentan-2-ol
PubChem CID56637223
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-methyl-3-(3-nitrophenyl)pentan-2-ol
SMILESCC(C)C(c1cccc([N+](=O)[O-])c1)C(C)O
InChIInChI=1S/C12H17NO3/c1-8(2)12(9(3)14)10-5-4-6-11(7-10)13(15)16/h4-9,12,14H,1-3H3
InChIKeyAFSJJDDKCUJARY-UHFFFAOYSA-N
XLogP2.72
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
CID 122229243
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-nitrophenyl)pentan-2-ol?
The IUPAC name of 4-methyl-3-(3-nitrophenyl)pentan-2-ol (CID 56637223) is 4-methyl-3-(3-nitrophenyl)pentan-2-ol.
What is the SMILES notation for 4-methyl-3-(3-nitrophenyl)pentan-2-ol?
The canonical SMILES for 4-methyl-3-(3-nitrophenyl)pentan-2-ol is CC(C)C(c1cccc([N+](=O)[O-])c1)C(C)O.
What is the InChIKey of 4-methyl-3-(3-nitrophenyl)pentan-2-ol?
The InChIKey is AFSJJDDKCUJARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8(2)12(9(3)14)10-5-4-6-11(7-10)13(15)16/h4-9,12,14H,1-3H3.
What are the key properties of 4-methyl-3-(3-nitrophenyl)pentan-2-ol?
4-methyl-3-(3-nitrophenyl)pentan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-nitrophenyl)pentan-2-ol is sourced from PubChem (CID 56637223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).