7-(chloromethyl)-1,3-benzoxazol-2-amine

C8H7ClN2O — CID 119016516

IUPAC7-(chloromethyl)-1,3-benzoxazol-2-amine
SMILESNc1nc2cccc(CCl)c2o1
InChIInChI=1S/C8H7ClN2O/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,4H2,(H2,10,11)
InChIKeyMXMUIYASBNBCNO-UHFFFAOYSA-N
MW182.61 g/mol
LogP2.15
Rot. Bonds1

About 7-(chloromethyl)-1,3-benzoxazol-2-amine

7-(chloromethyl)-1,3-benzoxazol-2-amine (PubChem CID 119016516) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 7-(chloromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-(chloromethyl)-1,3-benzoxazol-2-amine
PubChem CID119016516
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name7-(chloromethyl)-1,3-benzoxazol-2-amine
SMILESNc1nc2cccc(CCl)c2o1
InChIInChI=1S/C8H7ClN2O/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,4H2,(H2,10,11)
InChIKeyMXMUIYASBNBCNO-UHFFFAOYSA-N
XLogP2.15
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 7-(chloromethyl)-1,3-benzoxazol-2-amine (CID 119016516) is 7-(chloromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-(chloromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-(chloromethyl)-1,3-benzoxazol-2-amine is Nc1nc2cccc(CCl)c2o1.
What is the InChIKey of 7-(chloromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is MXMUIYASBNBCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c9-4-5-2-1-3-6-7(5)12-8(10)11-6/h1-3H,4H2,(H2,10,11).
What are the key properties of 7-(chloromethyl)-1,3-benzoxazol-2-amine?
7-(chloromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 182.61 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 119016516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).