1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one

C13H17NO5 — CID 82064123

IUPAC1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5/c1-2-4-12(16)10-5-6-13(19-8-3-7-15)11(9-10)14(17)18/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyQAQONFVKDOEOEC-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.34
Rot. Bonds8

About 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one

1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one (PubChem CID 82064123) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
PubChem CID82064123
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCCCO)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5/c1-2-4-12(16)10-5-6-13(19-8-3-7-15)11(9-10)14(17)18/h5-6,9,15H,2-4,7-8H2,1H3
InChIKeyQAQONFVKDOEOEC-UHFFFAOYSA-N
XLogP2.34
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-nitro-4-propanoylphenoxy)butanoic acid
CID 82064067
3-nitro-4-propoxybenzoyl chloride
CID 95732806
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
1-(4-iodo-3-nitrophenyl)butan-1-one
CID 174678775
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360
1-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one?
The IUPAC name of 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one (CID 82064123) is 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one.
What is the SMILES notation for 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one?
The canonical SMILES for 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one is CCCC(=O)c1ccc(OCCCO)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one?
The InChIKey is QAQONFVKDOEOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-4-12(16)10-5-6-13(19-8-3-7-15)11(9-10)14(17)18/h5-6,9,15H,2-4,7-8H2,1H3.
What are the key properties of 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one?
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one has a molecular weight of 267.28 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one is sourced from PubChem (CID 82064123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).