4-(2,4-dinitrophenyl)butan-2-ol

C10H12N2O5 — CID 66223081

IUPAC4-(2,4-dinitrophenyl)butan-2-ol
SMILESCC(O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-7(13)2-3-8-4-5-9(11(14)15)6-10(8)12(16)17/h4-7,13H,2-3H2,1H3
InChIKeyUKLAREPYLDVIHR-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.82
Rot. Bonds5

About 4-(2,4-dinitrophenyl)butan-2-ol

4-(2,4-dinitrophenyl)butan-2-ol (PubChem CID 66223081) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 4-(2,4-dinitrophenyl)butan-2-ol.

Molecular Properties

Compound Name4-(2,4-dinitrophenyl)butan-2-ol
PubChem CID66223081
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name4-(2,4-dinitrophenyl)butan-2-ol
SMILESCC(O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-7(13)2-3-8-4-5-9(11(14)15)6-10(8)12(16)17/h4-7,13H,2-3H2,1H3
InChIKeyUKLAREPYLDVIHR-UHFFFAOYSA-N
XLogP1.82
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.82
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'}

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Related Compounds

1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
1-(2-fluoro-4-nitrophenyl)propan-2-ol
CID 63201423

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dinitrophenyl)butan-2-ol?
The IUPAC name of 4-(2,4-dinitrophenyl)butan-2-ol (CID 66223081) is 4-(2,4-dinitrophenyl)butan-2-ol.
What is the SMILES notation for 4-(2,4-dinitrophenyl)butan-2-ol?
The canonical SMILES for 4-(2,4-dinitrophenyl)butan-2-ol is CC(O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 4-(2,4-dinitrophenyl)butan-2-ol?
The InChIKey is UKLAREPYLDVIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-7(13)2-3-8-4-5-9(11(14)15)6-10(8)12(16)17/h4-7,13H,2-3H2,1H3.
What are the key properties of 4-(2,4-dinitrophenyl)butan-2-ol?
4-(2,4-dinitrophenyl)butan-2-ol has a molecular weight of 240.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dinitrophenyl)butan-2-ol is sourced from PubChem (CID 66223081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).