(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole

C10H5Cl3N2O3 — CID 5405138

IUPAC(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1
InChIInChI=1S/C10H5Cl3N2O3/c11-7(9(12)13)8(15(16)17)10-14-5-3-1-2-4-6(5)18-10/h1-4,14H/b10-8+
InChIKeyREFFNUIWWSTIBH-CSKARUKUSA-N
MW307.52 g/mol
LogP3.82
Rot. Bonds2

About (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole

(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole (PubChem CID 5405138) has the molecular formula C10H5Cl3N2O3 and a molecular weight of 307.52 g/mol. Its IUPAC name is (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole.

Molecular Properties

Compound Name(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole
PubChem CID5405138
Molecular FormulaC10H5Cl3N2O3
Molecular Weight307.52 g/mol
Exact Mass305.94
IUPAC Name(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1
InChIInChI=1S/C10H5Cl3N2O3/c11-7(9(12)13)8(15(16)17)10-14-5-3-1-2-4-6(5)18-10/h1-4,14H/b10-8+
InChIKeyREFFNUIWWSTIBH-CSKARUKUSA-N
XLogP3.82
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
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 (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole?
The IUPAC name of (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole (CID 5405138) is (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole.
What is the SMILES notation for (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole?
The canonical SMILES for (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1\Nc2ccccc2O1.
What is the InChIKey of (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole?
The InChIKey is REFFNUIWWSTIBH-CSKARUKUSA-N. The full InChI is InChI=1S/C10H5Cl3N2O3/c11-7(9(12)13)8(15(16)17)10-14-5-3-1-2-4-6(5)18-10/h1-4,14H/b10-8+.
What are the key properties of (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole?
(2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole has a molecular weight of 307.52 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-3H-1,3-benzoxazole is sourced from PubChem (CID 5405138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).