2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde

C15H13N3O3 — CID 155936683

IUPAC2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-n2nnc3ccccc32)cc1OC
InChIInChI=1S/C15H13N3O3/c1-20-14-7-10(9-19)13(8-15(14)21-2)18-12-6-4-3-5-11(12)16-17-18/h3-9H,1-2H3
InChIKeyWKEGPBVAWNYPNC-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.25
Rot. Bonds4

About 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde

2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde (PubChem CID 155936683) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde
PubChem CID155936683
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)c(-n2nnc3ccccc32)cc1OC
InChIInChI=1S/C15H13N3O3/c1-20-14-7-10(9-19)13(8-15(14)21-2)18-12-6-4-3-5-11(12)16-17-18/h3-9H,1-2H3
InChIKeyWKEGPBVAWNYPNC-UHFFFAOYSA-N
XLogP2.25
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxyphenyl)benzotriazole
CID 53415460
1-(3,4,5-trimethoxyphenyl)benzotriazole
CID 175194463
sodium;5-(benzotriazol-1-yl)-4-hydroxy-2-methoxybenzenesulfonic acid;hydride
CID 173035575
4-(benzotriazol-1-yl)-6-methoxy-2-methylquinoline
CID 110435993
2-(benzotriazol-1-yl)-4-ethoxy-5-fluoroaniline
CID 63593244
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
4-(benzotriazol-1-yl)benzene-1,3-diol
CID 19816499
[2-(benzotriazol-1-yl)-4-methylphenyl]phosphane
CID 170034052
[4-(benzotriazol-1-yl)benzotriazol-1-yl]methanimine
CID 154810045
3-(benzotriazol-1-yl)-2,5-dimethylaniline
CID 175638112
(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 156773387
(E)-N-(benzotriazol-1-ylmethyl)-1-(3,4-dimethoxyphenyl)methanimine
CID 51064344

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde?
The IUPAC name of 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde (CID 155936683) is 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde is COc1cc(C=O)c(-n2nnc3ccccc32)cc1OC.
What is the InChIKey of 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde?
The InChIKey is WKEGPBVAWNYPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-20-14-7-10(9-19)13(8-15(14)21-2)18-12-6-4-3-5-11(12)16-17-18/h3-9H,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde?
2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde has a molecular weight of 283.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 155936683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).