4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline

C16H12Cl2N2O — CID 107676065

IUPAC4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc4cc(Cl)cc(Cl)c4o3)CC2)cc1
InChIInChI=1S/C16H12Cl2N2O/c17-10-7-12(18)14-13(8-10)20-15(21-14)16(5-6-16)9-1-3-11(19)4-2-9/h1-4,7-8H,5-6,19H2
InChIKeyQJLWZNIPLLPSME-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.80
Rot. Bonds2

About 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline

4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline (PubChem CID 107676065) has the molecular formula C16H12Cl2N2O and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline
PubChem CID107676065
Molecular FormulaC16H12Cl2N2O
Molecular Weight319.19 g/mol
Exact Mass318.03
IUPAC Name4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc4cc(Cl)cc(Cl)c4o3)CC2)cc1
InChIInChI=1S/C16H12Cl2N2O/c17-10-7-12(18)14-13(8-10)20-15(21-14)16(5-6-16)9-1-3-11(19)4-2-9/h1-4,7-8H,5-6,19H2
InChIKeyQJLWZNIPLLPSME-UHFFFAOYSA-N
XLogP4.80
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline?
The IUPAC name of 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline (CID 107676065) is 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline.
What is the SMILES notation for 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline?
The canonical SMILES for 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline is Nc1ccc(C2(c3nc4cc(Cl)cc(Cl)c4o3)CC2)cc1.
What is the InChIKey of 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline?
The InChIKey is QJLWZNIPLLPSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O/c17-10-7-12(18)14-13(8-10)20-15(21-14)16(5-6-16)9-1-3-11(19)4-2-9/h1-4,7-8H,5-6,19H2.
What are the key properties of 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline?
4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline has a molecular weight of 319.19 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5,7-dichloro-1,3-benzoxazol-2-yl)cyclopropyl]aniline is sourced from PubChem (CID 107676065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).