3-butoxy-3-(2-nitrophenyl)propan-1-ol

C13H19NO4 — CID 67900495

IUPAC3-butoxy-3-(2-nitrophenyl)propan-1-ol
SMILESCCCCOC(CCO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-2-3-10-18-13(8-9-15)11-6-4-5-7-12(11)14(16)17/h4-7,13,15H,2-3,8-10H2,1H3
InChIKeyYOKOPFGQXQGPMX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.84
Rot. Bonds8

About 3-butoxy-3-(2-nitrophenyl)propan-1-ol

3-butoxy-3-(2-nitrophenyl)propan-1-ol (PubChem CID 67900495) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-butoxy-3-(2-nitrophenyl)propan-1-ol.

Molecular Properties

Compound Name3-butoxy-3-(2-nitrophenyl)propan-1-ol
PubChem CID67900495
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-butoxy-3-(2-nitrophenyl)propan-1-ol
SMILESCCCCOC(CCO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO4/c1-2-3-10-18-13(8-9-15)11-6-4-5-7-12(11)14(16)17/h4-7,13,15H,2-3,8-10H2,1H3
InChIKeyYOKOPFGQXQGPMX-UHFFFAOYSA-N
XLogP2.84
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
1-icosan-8-yl-2-nitrobenzene
CID 175494481
3-amino-3-(2-nitrophenyl)propan-1-ol;hydrochloride
CID 170874460
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
chloro-[3-methoxy-3-(2-nitrophenyl)propyl]mercury
CID 14066916
1-(2,3-dinitrophenyl)pentan-1-ol
CID 89488516
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
CID 174874233
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
2-(2-nitrophenyl)propyl N-heptoxycarbamate
CID 59030225

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-3-(2-nitrophenyl)propan-1-ol?
The IUPAC name of 3-butoxy-3-(2-nitrophenyl)propan-1-ol (CID 67900495) is 3-butoxy-3-(2-nitrophenyl)propan-1-ol.
What is the SMILES notation for 3-butoxy-3-(2-nitrophenyl)propan-1-ol?
The canonical SMILES for 3-butoxy-3-(2-nitrophenyl)propan-1-ol is CCCCOC(CCO)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-butoxy-3-(2-nitrophenyl)propan-1-ol?
The InChIKey is YOKOPFGQXQGPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-2-3-10-18-13(8-9-15)11-6-4-5-7-12(11)14(16)17/h4-7,13,15H,2-3,8-10H2,1H3.
What are the key properties of 3-butoxy-3-(2-nitrophenyl)propan-1-ol?
3-butoxy-3-(2-nitrophenyl)propan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-3-(2-nitrophenyl)propan-1-ol is sourced from PubChem (CID 67900495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).