2-(4-nitro-3-propoxyphenyl)pentan-3-ol

C14H21NO4 — CID 55233757

IUPAC2-(4-nitro-3-propoxyphenyl)pentan-3-ol
SMILESCCCOc1cc(C(C)C(O)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO4/c1-4-8-19-14-9-11(10(3)13(16)5-2)6-7-12(14)15(17)18/h6-7,9-10,13,16H,4-5,8H2,1-3H3
InChIKeyIAAUNCUEZLJHAC-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.26
Rot. Bonds7

About 2-(4-nitro-3-propoxyphenyl)pentan-3-ol

2-(4-nitro-3-propoxyphenyl)pentan-3-ol (PubChem CID 55233757) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-(4-nitro-3-propoxyphenyl)pentan-3-ol.

Molecular Properties

Compound Name2-(4-nitro-3-propoxyphenyl)pentan-3-ol
PubChem CID55233757
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-(4-nitro-3-propoxyphenyl)pentan-3-ol
SMILESCCCOc1cc(C(C)C(O)CC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21NO4/c1-4-8-19-14-9-11(10(3)13(16)5-2)6-7-12(14)15(17)18/h6-7,9-10,13,16H,4-5,8H2,1-3H3
InChIKeyIAAUNCUEZLJHAC-UHFFFAOYSA-N
XLogP3.26
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(3,4-dipropoxyphenyl)pentan-3-ol
CID 79298154
4-(3-chlorobutan-2-yl)-2-ethoxy-1-nitrobenzene
CID 63676715
2-(3-ethoxy-4-nitrophenyl)pentan-3-amine
CID 63678381
2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
CID 63670399
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
2-(3-ethoxy-4-nitrophenyl)-N-ethylpentan-3-amine
CID 63675914
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
CID 63926922
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
2-(4-nitro-3-propoxyphenyl)sulfanylphenol
CID 63675859
3-(4-nitro-3-propoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 63676680

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-3-propoxyphenyl)pentan-3-ol?
The IUPAC name of 2-(4-nitro-3-propoxyphenyl)pentan-3-ol (CID 55233757) is 2-(4-nitro-3-propoxyphenyl)pentan-3-ol.
What is the SMILES notation for 2-(4-nitro-3-propoxyphenyl)pentan-3-ol?
The canonical SMILES for 2-(4-nitro-3-propoxyphenyl)pentan-3-ol is CCCOc1cc(C(C)C(O)CC)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-nitro-3-propoxyphenyl)pentan-3-ol?
The InChIKey is IAAUNCUEZLJHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-8-19-14-9-11(10(3)13(16)5-2)6-7-12(14)15(17)18/h6-7,9-10,13,16H,4-5,8H2,1-3H3.
What are the key properties of 2-(4-nitro-3-propoxyphenyl)pentan-3-ol?
2-(4-nitro-3-propoxyphenyl)pentan-3-ol has a molecular weight of 267.32 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-3-propoxyphenyl)pentan-3-ol is sourced from PubChem (CID 55233757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).