7-butyl-2-chloro-4-nitro-1,3-benzoxazole

C11H11ClN2O3 — CID 18966866

IUPAC7-butyl-2-chloro-4-nitro-1,3-benzoxazole
SMILESCCCCc1ccc([N+](=O)[O-])c2nc(Cl)oc12
InChIInChI=1S/C11H11ClN2O3/c1-2-3-4-7-5-6-8(14(15)16)9-10(7)17-11(12)13-9/h5-6H,2-4H2,1H3
InChIKeyJQFKVDQEUJHOOW-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.73
Rot. Bonds4

About 7-butyl-2-chloro-4-nitro-1,3-benzoxazole

7-butyl-2-chloro-4-nitro-1,3-benzoxazole (PubChem CID 18966866) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 7-butyl-2-chloro-4-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name7-butyl-2-chloro-4-nitro-1,3-benzoxazole
PubChem CID18966866
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name7-butyl-2-chloro-4-nitro-1,3-benzoxazole
SMILESCCCCc1ccc([N+](=O)[O-])c2nc(Cl)oc12
InChIInChI=1S/C11H11ClN2O3/c1-2-3-4-7-5-6-8(14(15)16)9-10(7)17-11(12)13-9/h5-6H,2-4H2,1H3
InChIKeyJQFKVDQEUJHOOW-UHFFFAOYSA-N
XLogP3.73
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.73
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-butyl-2-chloro-4-nitro-1,3-benzoxazole?
The IUPAC name of 7-butyl-2-chloro-4-nitro-1,3-benzoxazole (CID 18966866) is 7-butyl-2-chloro-4-nitro-1,3-benzoxazole.
What is the SMILES notation for 7-butyl-2-chloro-4-nitro-1,3-benzoxazole?
The canonical SMILES for 7-butyl-2-chloro-4-nitro-1,3-benzoxazole is CCCCc1ccc([N+](=O)[O-])c2nc(Cl)oc12.
What is the InChIKey of 7-butyl-2-chloro-4-nitro-1,3-benzoxazole?
The InChIKey is JQFKVDQEUJHOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-2-3-4-7-5-6-8(14(15)16)9-10(7)17-11(12)13-9/h5-6H,2-4H2,1H3.
What are the key properties of 7-butyl-2-chloro-4-nitro-1,3-benzoxazole?
7-butyl-2-chloro-4-nitro-1,3-benzoxazole has a molecular weight of 254.67 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-chloro-4-nitro-1,3-benzoxazole is sourced from PubChem (CID 18966866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).