1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol

C12H14N2O5 — CID 66223940

IUPAC1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(CCC(O)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-12(9-1-2-9)6-4-8-3-5-10(13(16)17)7-11(8)14(18)19/h3,5,7,9,12,15H,1-2,4,6H2
InChIKeyFJBROVNYBUESHK-UHFFFAOYSA-N
MW266.25 g/mol
LogP2.21
Rot. Bonds6

About 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol

1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol (PubChem CID 66223940) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol.

Molecular Properties

Compound Name1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
PubChem CID66223940
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
SMILESO=[N+]([O-])c1ccc(CCC(O)C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5/c15-12(9-1-2-9)6-4-8-3-5-10(13(16)17)7-11(8)14(18)19/h3,5,7,9,12,15H,1-2,4,6H2
InChIKeyFJBROVNYBUESHK-UHFFFAOYSA-N
XLogP2.21
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.21
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

3-(2-chloro-4-nitrophenyl)-1-cyclopropylpropan-1-ol
CID 63354831
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
1-cyclopropyl-3-(3-nitrophenyl)propan-1-ol
CID 63354561
1-(2,4-dinitrophenyl)-4,4-dimethylpentan-3-ol
CID 66223299
1-cyclopentyl-3-(2-fluoro-3-nitrophenyl)propan-1-ol
CID 107350527
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine
CID 4985529
1-(2,4-dinitrophenyl)-N-methylpentan-3-amine
CID 66221576
1-[(2,4-dinitrophenyl)methyl]pyrrolidin-3-ol
CID 66220935
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol?
The IUPAC name of 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol (CID 66223940) is 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol.
What is the SMILES notation for 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol?
The canonical SMILES for 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol is O=[N+]([O-])c1ccc(CCC(O)C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol?
The InChIKey is FJBROVNYBUESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-12(9-1-2-9)6-4-8-3-5-10(13(16)17)7-11(8)14(18)19/h3,5,7,9,12,15H,1-2,4,6H2.
What are the key properties of 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol?
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol has a molecular weight of 266.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol is sourced from PubChem (CID 66223940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).