(2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide

C15H9ClN4O — CID 6481540

IUPAC(2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccc(Cl)cc1)c1nc2ccccc2o1
InChIInChI=1S/C15H9ClN4O/c16-10-5-7-11(8-6-10)19-20-13(9-17)15-18-12-3-1-2-4-14(12)21-15/h1-8,19H/b20-13-
InChIKeyGQLZGERRYKMOPU-MOSHPQCFSA-N
MW296.72 g/mol
LogP3.82
Rot. Bonds3

About (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide

(2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide (PubChem CID 6481540) has the molecular formula C15H9ClN4O and a molecular weight of 296.72 g/mol. Its IUPAC name is (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide
PubChem CID6481540
Molecular FormulaC15H9ClN4O
Molecular Weight296.72 g/mol
Exact Mass296.05
IUPAC Name(2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide
SMILESN#C/C(=N/Nc1ccc(Cl)cc1)c1nc2ccccc2o1
InChIInChI=1S/C15H9ClN4O/c16-10-5-7-11(8-6-10)19-20-13(9-17)15-18-12-3-1-2-4-14(12)21-15/h1-8,19H/b20-13-
InChIKeyGQLZGERRYKMOPU-MOSHPQCFSA-N
XLogP3.82
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide?
The IUPAC name of (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide (CID 6481540) is (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide?
The canonical SMILES for (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide is N#C/C(=N/Nc1ccc(Cl)cc1)c1nc2ccccc2o1.
What is the InChIKey of (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide?
The InChIKey is GQLZGERRYKMOPU-MOSHPQCFSA-N. The full InChI is InChI=1S/C15H9ClN4O/c16-10-5-7-11(8-6-10)19-20-13(9-17)15-18-12-3-1-2-4-14(12)21-15/h1-8,19H/b20-13-.
What are the key properties of (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide?
(2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide has a molecular weight of 296.72 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-(4-chloroanilino)-1,3-benzoxazole-2-carboximidoyl cyanide is sourced from PubChem (CID 6481540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).