5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde

C15H13NO5 — CID 561363

IUPAC5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyWKDLWHKMVQVRNO-UHFFFAOYSA-N
MW287.27 g/mol
LogP2.99
Rot. Bonds6

About 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde

5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde (PubChem CID 561363) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde
PubChem CID561363
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyWKDLWHKMVQVRNO-UHFFFAOYSA-N
XLogP2.99
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
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'}

Analyze 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde 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

6-Nitroveratraldehyde
CID 88505
6-Nitro-1,3-benzodioxole-5-carboxaldehyde
CID 12840
5-Methoxy-2-nitrobenzaldehyde
CID 230371
(7-Amino-2,3-dihydrobenzo[b][1,4]dioxin-6-yl)(phenyl)methanone
CID 769176
Benzoic acid, 4,5-dimethoxy-2-nitro-, methyl ester
CID 117867
Ethanone, 1-(2-amino-4,5-dimethoxyphenyl)-
CID 602085
4-Hydroxy-5-methoxy-2-nitrobenzaldehyde
CID 220398
5-Hydroxy-4-methoxy-2-nitrobenzaldehyde
CID 285294
4-Methoxy-2-nitrobenzaldehyde
CID 357691
1-(7-Amino-2,3-dihydro-1,4-benzodioxin-6-yl)ethan-1-one
CID 2834221
4,5-Dimethoxy-2-nitrobenzoic acid
CID 78690
1-(6-Nitro-1,3-benzodioxol-5-yl)ethan-1-one
CID 92022

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde?
The IUPAC name of 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde (CID 561363) is 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde.
What is the SMILES notation for 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde?
The canonical SMILES for 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde?
The InChIKey is WKDLWHKMVQVRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde?
5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde has a molecular weight of 287.27 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 561363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).