1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene

C9H5Cl4N3 — CID 14407250

IUPAC1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene
SMILES[N-]=[N+]=NCc1cc(Cl)cc(C(Cl)=C(Cl)Cl)c1
InChIInChI=1S/C9H5Cl4N3/c10-7-2-5(4-15-16-14)1-6(3-7)8(11)9(12)13/h1-3H,4H2
InChIKeyKRHNDVPKPZDIEF-UHFFFAOYSA-N
MW296.97 g/mol
LogP5.49
Rot. Bonds3

About 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene

1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene (PubChem CID 14407250) has the molecular formula C9H5Cl4N3 and a molecular weight of 296.97 g/mol. Its IUPAC name is 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene
PubChem CID14407250
Molecular FormulaC9H5Cl4N3
Molecular Weight296.97 g/mol
Exact Mass294.92
IUPAC Name1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene
SMILES[N-]=[N+]=NCc1cc(Cl)cc(C(Cl)=C(Cl)Cl)c1
InChIInChI=1S/C9H5Cl4N3/c10-7-2-5(4-15-16-14)1-6(3-7)8(11)9(12)13/h1-3H,4H2
InChIKeyKRHNDVPKPZDIEF-UHFFFAOYSA-N
XLogP5.49
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.97
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene?
The IUPAC name of 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene (CID 14407250) is 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene.
What is the SMILES notation for 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene?
The canonical SMILES for 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene is [N-]=[N+]=NCc1cc(Cl)cc(C(Cl)=C(Cl)Cl)c1.
What is the InChIKey of 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene?
The InChIKey is KRHNDVPKPZDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl4N3/c10-7-2-5(4-15-16-14)1-6(3-7)8(11)9(12)13/h1-3H,4H2.
What are the key properties of 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene?
1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene has a molecular weight of 296.97 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-chloro-5-(1,2,2-trichloroethenyl)benzene is sourced from PubChem (CID 14407250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).