4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde

C12H15N3O4 — CID 171879761

IUPAC4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C=O
InChIInChI=1S/C12H15N3O4/c1-19-11-6-8(2-3-9(11)7-16)12(18)10(17)4-5-14-15-13/h2-3,6-7,10,12,17-18H,4-5H2,1H3
InChIKeyPSJOJEHRDLFEHZ-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.60
Rot. Bonds7

About 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde

4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde (PubChem CID 171879761) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
PubChem CID171879761
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde
SMILESCOc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C=O
InChIInChI=1S/C12H15N3O4/c1-19-11-6-8(2-3-9(11)7-16)12(18)10(17)4-5-14-15-13/h2-3,6-7,10,12,17-18H,4-5H2,1H3
InChIKeyPSJOJEHRDLFEHZ-UHFFFAOYSA-N
XLogP1.60
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-azido-1,2-dihydroxybutyl)-2-chlorobenzaldehyde
CID 171879380
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzoic acid
CID 171880076
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
2-(4-azido-1,2-dihydroxybutyl)-5-hydroxybenzaldehyde
CID 171879326
2-(4-azido-1,2-dihydroxybutyl)-4-chlorobenzaldehyde
CID 171879348
3-azido-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 102233999
4-azido-1-(2,4-dimethoxyphenyl)butane-1,2-diol
CID 171879758
2-(3-azido-1,2-dihydroxypropyl)-4,5-dimethoxybenzaldehyde
CID 170826906
methyl 5-(4-azido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171879918
4-(4-azido-1,2-dihydroxybutyl)-3-methoxybenzoic acid
CID 171880069
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde?
The IUPAC name of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde (CID 171879761) is 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde.
What is the SMILES notation for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde?
The canonical SMILES for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde is COc1cc(C(O)C(O)CCN=[N+]=[N-])ccc1C=O.
What is the InChIKey of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde?
The InChIKey is PSJOJEHRDLFEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-19-11-6-8(2-3-9(11)7-16)12(18)10(17)4-5-14-15-13/h2-3,6-7,10,12,17-18H,4-5H2,1H3.
What are the key properties of 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde?
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde has a molecular weight of 265.27 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzaldehyde is sourced from PubChem (CID 171879761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).