[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol

C11H12ClN3O — CID 170485156

IUPAC[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol
SMILES[N-]=[N+]=NCCC=Cc1cc(CO)ccc1Cl
InChIInChI=1S/C11H12ClN3O/c12-11-5-4-9(8-16)7-10(11)3-1-2-6-14-15-13/h1,3-5,7,16H,2,6,8H2
InChIKeyFFIKBZQRRDNHTI-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.55
Rot. Bonds5

About [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol

[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol (PubChem CID 170485156) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol.

Molecular Properties

Compound Name[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol
PubChem CID170485156
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol
SMILES[N-]=[N+]=NCCC=Cc1cc(CO)ccc1Cl
InChIInChI=1S/C11H12ClN3O/c12-11-5-4-9(8-16)7-10(11)3-1-2-6-14-15-13/h1,3-5,7,16H,2,6,8H2
InChIKeyFFIKBZQRRDNHTI-UHFFFAOYSA-N
XLogP3.55
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

3-(4-azidobut-1-enyl)-4-chloropyridine
CID 170484741
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
CID 170485144
1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
CID 170485757
4-(4-azidobut-1-enyl)-1-bromo-2-chlorobenzene
CID 170486314
ethyl 4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enoate
CID 170796017
3-(3-azidoprop-1-enyl)-4-chlorobenzonitrile
CID 169461741
2-(4-azidobut-1-enyl)-3-chlorobenzaldehyde
CID 170485154
3-(4-azidobut-1-enyl)-2-fluorophenol
CID 170484869
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179
2-(4-azidobut-1-enyl)-3-chloropyridine
CID 170484737

Frequently Asked Questions

What is the IUPAC name of [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol?
The IUPAC name of [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol (CID 170485156) is [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol.
What is the SMILES notation for [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol?
The canonical SMILES for [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol is [N-]=[N+]=NCCC=Cc1cc(CO)ccc1Cl.
What is the InChIKey of [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol?
The InChIKey is FFIKBZQRRDNHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c12-11-5-4-9(8-16)7-10(11)3-1-2-6-14-15-13/h1,3-5,7,16H,2,6,8H2.
What are the key properties of [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol?
[3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol has a molecular weight of 237.69 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-azidobut-1-enyl)-4-chlorophenyl]methanol is sourced from PubChem (CID 170485156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).