1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene

C11H12ClN3O — CID 170485144

IUPAC1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H12ClN3O/c1-16-11-8-10(12)6-5-9(11)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3
InChIKeyKVUIUTFBXNASJQ-UHFFFAOYSA-N
MW237.69 g/mol
LogP4.06
Rot. Bonds5

About 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene

1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene (PubChem CID 170485144) has the molecular formula C11H12ClN3O and a molecular weight of 237.69 g/mol. Its IUPAC name is 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
PubChem CID170485144
Molecular FormulaC11H12ClN3O
Molecular Weight237.69 g/mol
Exact Mass237.07
IUPAC Name1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene
SMILESCOc1cc(Cl)ccc1C=CCCN=[N+]=[N-]
InChIInChI=1S/C11H12ClN3O/c1-16-11-8-10(12)6-5-9(11)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3
InChIKeyKVUIUTFBXNASJQ-UHFFFAOYSA-N
XLogP4.06
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 54.06
H-Bond Donors ≤ 50
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

1-(4-azidobut-1-enyl)-4-chloro-2-(trifluoromethyl)benzene
CID 170485757
2-(4-azidobut-1-enyl)-4-fluoro-1-methoxybenzene
CID 170485145
2-(4-azidobut-1-enyl)-5-chlorobenzoic acid
CID 170485519
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
2-(4-azidobut-1-enyl)-5-methoxyphenol
CID 170485115
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
4-(3-azidoprop-1-enyl)-3-methoxybenzonitrile
CID 169462928
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
3-(4-azidobut-1-enyl)-4-hydroxy-5-methoxybenzaldehyde
CID 170485844
2-(4-azidobut-1-enyl)-5-methylbenzaldehyde
CID 170485179

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene?
The IUPAC name of 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene (CID 170485144) is 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene.
What is the SMILES notation for 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene?
The canonical SMILES for 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene is COc1cc(Cl)ccc1C=CCCN=[N+]=[N-].
What is the InChIKey of 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene?
The InChIKey is KVUIUTFBXNASJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O/c1-16-11-8-10(12)6-5-9(11)4-2-3-7-14-15-13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene?
1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene has a molecular weight of 237.69 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobut-1-enyl)-4-chloro-2-methoxybenzene is sourced from PubChem (CID 170485144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).