5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole

C8H4Cl2N2O3 — CID 124707006

IUPAC5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2oc(CCl)nc2cc1Cl
InChIInChI=1S/C8H4Cl2N2O3/c9-3-8-11-5-1-4(10)6(12(13)14)2-7(5)15-8/h1-2H,3H2
InChIKeySRPKCXKSPUIWAV-UHFFFAOYSA-N
MW247.04 g/mol
LogP3.13
Rot. Bonds2

About 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole

5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole (PubChem CID 124707006) has the molecular formula C8H4Cl2N2O3 and a molecular weight of 247.04 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
PubChem CID124707006
Molecular FormulaC8H4Cl2N2O3
Molecular Weight247.04 g/mol
Exact Mass245.96
IUPAC Name5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1cc2oc(CCl)nc2cc1Cl
InChIInChI=1S/C8H4Cl2N2O3/c9-3-8-11-5-1-4(10)6(12(13)14)2-7(5)15-8/h1-2H,3H2
InChIKeySRPKCXKSPUIWAV-UHFFFAOYSA-N
XLogP3.13
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-methylsulfanyl-5-nitro-1,3-benzoxazole
CID 22495791
5-chloro-2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-6-nitro-1,3-benzoxazole
CID 22495803
6-chloro-2-(chloromethyl)-1,3-benzoxazole
CID 16767389
(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
5-bromo-2-(chloromethyl)-1,3-benzoxazole
CID 14204208
(5-chloro-7-nitro-1,3-benzoxazol-2-yl)methanamine
CID 137332751
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
1-[2-(chloromethyl)-1,3-benzoxazol-5-yl]ethanone
CID 83754292
2-chloro-6-(chloromethyl)-3-(difluoromethyl)-5-nitropyridine
CID 119007926
3-(5,6-dichloro-1,3-benzoxazol-2-yl)propan-1-amine
CID 82232079
2-[[2-(3,4-dihydropyrazol-2-yl)phenyl]sulfanylmethyl]-5,6-dinitro-1,3-benzoxazole
CID 175153096
6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole
CID 53418830

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole (CID 124707006) is 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole is O=[N+]([O-])c1cc2oc(CCl)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole?
The InChIKey is SRPKCXKSPUIWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O3/c9-3-8-11-5-1-4(10)6(12(13)14)2-7(5)15-8/h1-2H,3H2.
What are the key properties of 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole?
5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole has a molecular weight of 247.04 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 124707006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).