7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole

C10H7ClN2O3 — CID 122623661

IUPAC7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(Cl)c2oc(C3CC3)nc2c1
InChIInChI=1S/C10H7ClN2O3/c11-7-3-6(13(14)15)4-8-9(7)16-10(12-8)5-1-2-5/h3-5H,1-2H2
InChIKeyUJIFFABXLVUUCV-UHFFFAOYSA-N
MW238.63 g/mol
LogP3.27
Rot. Bonds2

About 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole

7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole (PubChem CID 122623661) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole
PubChem CID122623661
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc(Cl)c2oc(C3CC3)nc2c1
InChIInChI=1S/C10H7ClN2O3/c11-7-3-6(13(14)15)4-8-9(7)16-10(12-8)5-1-2-5/h3-5H,1-2H2
InChIKeyUJIFFABXLVUUCV-UHFFFAOYSA-N
XLogP3.27
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole (CID 122623661) is 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole is O=[N+]([O-])c1cc(Cl)c2oc(C3CC3)nc2c1.
What is the InChIKey of 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole?
The InChIKey is UJIFFABXLVUUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c11-7-3-6(13(14)15)4-8-9(7)16-10(12-8)5-1-2-5/h3-5H,1-2H2.
What are the key properties of 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole?
7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole has a molecular weight of 238.63 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-cyclopropyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 122623661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).