2-(2-hydroxypropoxy)-5-nitrobenzaldehyde

C10H11NO5 — CID 60884121

IUPAC2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
SMILESCC(O)COc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C10H11NO5/c1-7(13)6-16-10-3-2-9(11(14)15)4-8(10)5-12/h2-5,7,13H,6H2,1H3
InChIKeyFLSNIDCGOCDJMI-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.17
Rot. Bonds5

About 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde

2-(2-hydroxypropoxy)-5-nitrobenzaldehyde (PubChem CID 60884121) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
PubChem CID60884121
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Name2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
SMILESCC(O)COc1ccc([N+](=O)[O-])cc1C=O
InChIInChI=1S/C10H11NO5/c1-7(13)6-16-10-3-2-9(11(14)15)4-8(10)5-12/h2-5,7,13H,6H2,1H3
InChIKeyFLSNIDCGOCDJMI-UHFFFAOYSA-N
XLogP1.17
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183
1-(2-bromo-5-nitrophenoxy)propan-2-ol
CID 103011922
2-(3-cyclopentyl-2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 103158645
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
2-decoxy-5-nitrobenzaldehyde
CID 25058968
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-(3-ethylsulfanylpropoxy)-5-nitrobenzaldehyde
CID 113242780
5-nitro-2-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 29004907
N-[(1S)-1-cyclopropylethyl]-2-(2-formyl-4-nitrophenoxy)acetamide
CID 8808925
5-nitro-2-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514030
5-nitro-2-(3-phenoxypropoxy)benzaldehyde
CID 60602345

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde?
The IUPAC name of 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde (CID 60884121) is 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde?
The canonical SMILES for 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde is CC(O)COc1ccc([N+](=O)[O-])cc1C=O.
What is the InChIKey of 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde?
The InChIKey is FLSNIDCGOCDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-7(13)6-16-10-3-2-9(11(14)15)4-8(10)5-12/h2-5,7,13H,6H2,1H3.
What are the key properties of 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde?
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde has a molecular weight of 225.20 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropoxy)-5-nitrobenzaldehyde is sourced from PubChem (CID 60884121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).