3-(5-chloro-2-nitrophenyl)butan-2-ol

C10H12ClNO3 — CID 115472092

IUPAC3-(5-chloro-2-nitrophenyl)butan-2-ol
SMILESCC(O)C(C)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-6(7(2)13)9-5-8(11)3-4-10(9)12(14)15/h3-7,13H,1-2H3
InChIKeySKEYTQJKRMLBAH-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.73
Rot. Bonds3

About 3-(5-chloro-2-nitrophenyl)butan-2-ol

3-(5-chloro-2-nitrophenyl)butan-2-ol (PubChem CID 115472092) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenyl)butan-2-ol.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenyl)butan-2-ol
PubChem CID115472092
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name3-(5-chloro-2-nitrophenyl)butan-2-ol
SMILESCC(O)C(C)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClNO3/c1-6(7(2)13)9-5-8(11)3-4-10(9)12(14)15/h3-7,13H,1-2H3
InChIKeySKEYTQJKRMLBAH-UHFFFAOYSA-N
XLogP2.73
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.73
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

(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
CID 115472081
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
1-(5-chloro-2-nitrophenyl)-3-cyclopropylprop-2-yn-1-ol
CID 56837884
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
4-chloro-1-(3-chlorobutan-2-yl)-2-nitrobenzene
CID 63203253
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
ethyl 4-(5-chloro-2-nitrophenyl)-4-hydroxybut-2-ynoate
CID 18358858
3-(4,5-dimethoxy-2-nitrophenyl)butan-2-ol
CID 83008421

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenyl)butan-2-ol?
The IUPAC name of 3-(5-chloro-2-nitrophenyl)butan-2-ol (CID 115472092) is 3-(5-chloro-2-nitrophenyl)butan-2-ol.
What is the SMILES notation for 3-(5-chloro-2-nitrophenyl)butan-2-ol?
The canonical SMILES for 3-(5-chloro-2-nitrophenyl)butan-2-ol is CC(O)C(C)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-chloro-2-nitrophenyl)butan-2-ol?
The InChIKey is SKEYTQJKRMLBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6(7(2)13)9-5-8(11)3-4-10(9)12(14)15/h3-7,13H,1-2H3.
What are the key properties of 3-(5-chloro-2-nitrophenyl)butan-2-ol?
3-(5-chloro-2-nitrophenyl)butan-2-ol has a molecular weight of 229.66 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenyl)butan-2-ol is sourced from PubChem (CID 115472092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).