1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol

C13H18N2O5 — CID 66223299

IUPAC1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
SMILESCC(C)(C)C(O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-13(2,3)12(16)7-5-9-4-6-10(14(17)18)8-11(9)15(19)20/h4,6,8,12,16H,5,7H2,1-3H3
InChIKeyKFCSFFJBOYMLDA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.84
Rot. Bonds5

About 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol

1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol (PubChem CID 66223299) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
PubChem CID66223299
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
SMILESCC(C)(C)C(O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-13(2,3)12(16)7-5-9-4-6-10(14(17)18)8-11(9)15(19)20/h4,6,8,12,16H,5,7H2,1-3H3
InChIKeyKFCSFFJBOYMLDA-UHFFFAOYSA-N
XLogP2.84
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.84
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

4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747
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
1-[2,2-bis(methylsulfanyl)propyl]-2,4-dinitrobenzene
CID 134881378
1-[(2,4-dinitrophenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79389346
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol?
The IUPAC name of 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol (CID 66223299) is 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol?
The canonical SMILES for 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol is CC(C)(C)C(O)CCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol?
The InChIKey is KFCSFFJBOYMLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-13(2,3)12(16)7-5-9-4-6-10(14(17)18)8-11(9)15(19)20/h4,6,8,12,16H,5,7H2,1-3H3.
What are the key properties of 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol?
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol has a molecular weight of 282.30 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol is sourced from PubChem (CID 66223299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).