4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

C14H20N4O3 — CID 139058422

IUPAC4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1CN(C2)C3.COc1cc(C=O)ccc1O
InChIInChI=1S/C8H8O3.C6H12N4/c1-11-8-4-6(5-9)2-3-7(8)10;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-5,10H,1H3;1-6H2
InChIKeyHCNNFHABMBMKEY-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.19
Rot. Bonds2

About 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane

4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (PubChem CID 139058422) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
PubChem CID139058422
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
SMILESC1N2CN3CN1CN(C2)C3.COc1cc(C=O)ccc1O
InChIInChI=1S/C8H8O3.C6H12N4/c1-11-8-4-6(5-9)2-3-7(8)10;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-5,10H,1H3;1-6H2
InChIKeyHCNNFHABMBMKEY-UHFFFAOYSA-N
XLogP0.19
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 130345281
CID 130345281
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
furan;4-hydroxy-3-methoxybenzaldehyde
CID 174443799
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
4-hydroxy-3-methylperoxybenzaldehyde
CID 131965744
3-hydroxy-4-methoxybenzaldehyde
CID 87256894
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
ethane;3-hydroxy-4-methoxybenzaldehyde
CID 145493378
4-hydroxy-3-methoxybenzaldehyde;1-methyl-4-propan-2-ylcyclohexan-1-ol
CID 141401137

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The IUPAC name of 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane (CID 139058422) is 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is C1N2CN3CN1CN(C2)C3.COc1cc(C=O)ccc1O.
What is the InChIKey of 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
The InChIKey is HCNNFHABMBMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3.C6H12N4/c1-11-8-4-6(5-9)2-3-7(8)10;1-7-2-9-4-8(1)5-10(3-7)6-9/h2-5,10H,1H3;1-6H2.
What are the key properties of 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane?
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane has a molecular weight of 292.34 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 139058422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).