2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde

C28H23NO6 — CID 160754801

IUPAC2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
SMILESCOc1c(C=O)cccc1-c1cccc([N+](=O)[O-])c1.COc1c(C=O)cccc1-c1ccccc1
InChIInChI=1S/C14H11NO4.C14H12O2/c1-19-14-11(9-16)5-3-7-13(14)10-4-2-6-12(8-10)15(17)18;1-16-14-12(10-15)8-5-9-13(14)11-6-3-2-4-7-11/h2-9H,1H3;2-10H,1H3
InChIKeyRXHDPNXFSTZSGD-UHFFFAOYSA-N
MW469.49 g/mol
LogP6.26
Rot. Bonds7

About 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde

2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde (PubChem CID 160754801) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde.

Molecular Properties

Compound Name2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
PubChem CID160754801
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde
SMILESCOc1c(C=O)cccc1-c1cccc([N+](=O)[O-])c1.COc1c(C=O)cccc1-c1ccccc1
InChIInChI=1S/C14H11NO4.C14H12O2/c1-19-14-11(9-16)5-3-7-13(14)10-4-2-6-12(8-10)15(17)18;1-16-14-12(10-15)8-5-9-13(14)11-6-3-2-4-7-11/h2-9H,1H3;2-10H,1H3
InChIKeyRXHDPNXFSTZSGD-UHFFFAOYSA-N
XLogP6.26
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(3-chlorophenyl)-2-methoxybenzaldehyde;2-methoxy-3-(3-nitrophenyl)benzaldehyde
CID 157332419
N-[3-formyl-4-methoxy-5-(3-nitrophenyl)phenyl]sulfonylbenzamide
CID 86607722
formic acid;1-nitro-3-phenylbenzene
CID 158057338
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
2-(3-nitrophenyl)pyridine-3-carbaldehyde
CID 2764566
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
2-methoxy-3-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 141271673
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-methoxy-1,3-diphenylbenzene
CID 23524590
4-(2-methoxy-3-nitrophenyl)benzaldehyde
CID 57483828

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde?
The IUPAC name of 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde (CID 160754801) is 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde.
What is the SMILES notation for 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde?
The canonical SMILES for 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde is COc1c(C=O)cccc1-c1cccc([N+](=O)[O-])c1.COc1c(C=O)cccc1-c1ccccc1.
What is the InChIKey of 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde?
The InChIKey is RXHDPNXFSTZSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4.C14H12O2/c1-19-14-11(9-16)5-3-7-13(14)10-4-2-6-12(8-10)15(17)18;1-16-14-12(10-15)8-5-9-13(14)11-6-3-2-4-7-11/h2-9H,1H3;2-10H,1H3.
What are the key properties of 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde?
2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde has a molecular weight of 469.49 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-(3-nitrophenyl)benzaldehyde;2-methoxy-3-phenylbenzaldehyde is sourced from PubChem (CID 160754801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).