2-azido-1-(chloromethyl)-4-methoxybenzene

C8H8ClN3O — CID 142800395

IUPAC2-azido-1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H8ClN3O/c1-13-7-3-2-6(5-9)8(4-7)11-12-10/h2-4H,5H2,1H3
InChIKeyCNTNPMAAAPDONX-UHFFFAOYSA-N
MW197.62 g/mol
LogP3.38
Rot. Bonds3

About 2-azido-1-(chloromethyl)-4-methoxybenzene

2-azido-1-(chloromethyl)-4-methoxybenzene (PubChem CID 142800395) has the molecular formula C8H8ClN3O and a molecular weight of 197.62 g/mol. Its IUPAC name is 2-azido-1-(chloromethyl)-4-methoxybenzene.

Molecular Properties

Compound Name2-azido-1-(chloromethyl)-4-methoxybenzene
PubChem CID142800395
Molecular FormulaC8H8ClN3O
Molecular Weight197.62 g/mol
Exact Mass197.04
IUPAC Name2-azido-1-(chloromethyl)-4-methoxybenzene
SMILESCOc1ccc(CCl)c(N=[N+]=[N-])c1
InChIInChI=1S/C8H8ClN3O/c1-13-7-3-2-6(5-9)8(4-7)11-12-10/h2-4H,5H2,1H3
InChIKeyCNTNPMAAAPDONX-UHFFFAOYSA-N
XLogP3.38
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

2-bromo-1-(chloromethyl)-4-methoxybenzene
CID 18624207
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1-(azidomethyl)-2,4-dimethoxybenzene
CID 14217595
2-azido-3-(2-chloroethyl)-6-methoxyquinoline
CID 95994765
1-(2-azidoethyl)-4-methoxy-2-methylbenzene
CID 151451429
1-azido-4-bromo-2-(chloromethyl)benzene
CID 101236456
(3-azido-4-fluorophenyl) acetate
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1-(chloromethyl)-4-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 61490544
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
1-(chloromethyl)-4-methoxy-2-(4-methylphenoxy)benzene
CID 22767846
1-(chloromethyl)-4-methoxy-2-(2-propan-2-yloxyethoxy)benzene
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1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(chloromethyl)-4-methoxybenzene?
The IUPAC name of 2-azido-1-(chloromethyl)-4-methoxybenzene (CID 142800395) is 2-azido-1-(chloromethyl)-4-methoxybenzene.
What is the SMILES notation for 2-azido-1-(chloromethyl)-4-methoxybenzene?
The canonical SMILES for 2-azido-1-(chloromethyl)-4-methoxybenzene is COc1ccc(CCl)c(N=[N+]=[N-])c1.
What is the InChIKey of 2-azido-1-(chloromethyl)-4-methoxybenzene?
The InChIKey is CNTNPMAAAPDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O/c1-13-7-3-2-6(5-9)8(4-7)11-12-10/h2-4H,5H2,1H3.
What are the key properties of 2-azido-1-(chloromethyl)-4-methoxybenzene?
2-azido-1-(chloromethyl)-4-methoxybenzene has a molecular weight of 197.62 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(chloromethyl)-4-methoxybenzene is sourced from PubChem (CID 142800395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).