1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane

C18H21Cl2N3 — CID 160642335

IUPAC1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane
SMILESCC.Clc1cccc(C2CC2)c1.[N-]=[N+]=NCc1cccc(Cl)c1
InChIInChI=1S/C9H9Cl.C7H6ClN3.C2H6/c10-9-3-1-2-8(6-9)7-4-5-7;8-7-3-1-2-6(4-7)5-10-11-9;1-2/h1-3,6-7H,4-5H2;1-4H,5H2;1-2H3
InChIKeyRJINMXFZHRHGRO-UHFFFAOYSA-N
MW350.29 g/mol
LogP7.39
Rot. Bonds3

About 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane

1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane (PubChem CID 160642335) has the molecular formula C18H21Cl2N3 and a molecular weight of 350.29 g/mol. Its IUPAC name is 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane.

Molecular Properties

Compound Name1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane
PubChem CID160642335
Molecular FormulaC18H21Cl2N3
Molecular Weight350.29 g/mol
Exact Mass349.11
IUPAC Name1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane
SMILESCC.Clc1cccc(C2CC2)c1.[N-]=[N+]=NCc1cccc(Cl)c1
InChIInChI=1S/C9H9Cl.C7H6ClN3.C2H6/c10-9-3-1-2-8(6-9)7-4-5-7;8-7-3-1-2-6(4-7)5-10-11-9;1-2/h1-3,6-7H,4-5H2;1-4H,5H2;1-2H3
InChIKeyRJINMXFZHRHGRO-UHFFFAOYSA-N
XLogP7.39
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.29
LogP ≤ 57.39
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-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane?
The IUPAC name of 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane (CID 160642335) is 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane.
What is the SMILES notation for 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane?
The canonical SMILES for 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane is CC.Clc1cccc(C2CC2)c1.[N-]=[N+]=NCc1cccc(Cl)c1.
What is the InChIKey of 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane?
The InChIKey is RJINMXFZHRHGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl.C7H6ClN3.C2H6/c10-9-3-1-2-8(6-9)7-4-5-7;8-7-3-1-2-6(4-7)5-10-11-9;1-2/h1-3,6-7H,4-5H2;1-4H,5H2;1-2H3.
What are the key properties of 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane?
1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane has a molecular weight of 350.29 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-3-chlorobenzene;1-chloro-3-cyclopropylbenzene;ethane is sourced from PubChem (CID 160642335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).