2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde

C17H15NO5 — CID 23031104

IUPAC2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde
SMILESCc1cc([N+](=O)[O-])c2c(c1Oc1ccc(O)c(C=O)c1)CCC2
InChIInChI=1S/C17H15NO5/c1-10-7-15(18(21)22)13-3-2-4-14(13)17(10)23-12-5-6-16(20)11(8-12)9-19/h5-9,20H,2-4H2,1H3
InChIKeyVCWAQSHBBTULAS-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.70
Rot. Bonds4

About 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde

2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde (PubChem CID 23031104) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde
PubChem CID23031104
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde
SMILESCc1cc([N+](=O)[O-])c2c(c1Oc1ccc(O)c(C=O)c1)CCC2
InChIInChI=1S/C17H15NO5/c1-10-7-15(18(21)22)13-3-2-4-14(13)17(10)23-12-5-6-16(20)11(8-12)9-19/h5-9,20H,2-4H2,1H3
InChIKeyVCWAQSHBBTULAS-UHFFFAOYSA-N
XLogP3.70
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.70
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

4-[4-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031091
5-(2-chloro-6-methyl-4-nitrophenoxy)-2-hydroxybenzaldehyde
CID 18614284
4-[4-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031101
4-[3-(chloromethyl)-4-phenylmethoxyphenoxy]-5-methyl-7-nitro-2,3-dihydro-1H-indene
CID 23031167
4-[4-(4-hydroxy-3-nitrophenoxy)-2,3,5-trimethylphenoxy]-2-nitrophenol
CID 139938756
3-chloro-6-[[2-methoxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl]methyl]pyridazine
CID 23031262
5-(3-formyl-4-hydroxyphenoxy)iodanuidyloxy-2-hydroxybenzaldehyde
CID 145483773
4-hydroxy-2-methyl-5-nitrobenzaldehyde
CID 86664213
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
[2-acetyl-3-methoxy-4-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]phenyl] trifluoromethanesulfonate
CID 23031247

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde?
The IUPAC name of 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde (CID 23031104) is 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde is Cc1cc([N+](=O)[O-])c2c(c1Oc1ccc(O)c(C=O)c1)CCC2.
What is the InChIKey of 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde?
The InChIKey is VCWAQSHBBTULAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-7-15(18(21)22)13-3-2-4-14(13)17(10)23-12-5-6-16(20)11(8-12)9-19/h5-9,20H,2-4H2,1H3.
What are the key properties of 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde?
2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde has a molecular weight of 313.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(5-methyl-7-nitro-2,3-dihydro-1H-inden-4-yl)oxy]benzaldehyde is sourced from PubChem (CID 23031104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).