(4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate

C13H7ClN4O4 — CID 21059118

IUPAC(4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C13H7ClN4O4/c14-8-1-6-11-12(7-8)16-17(15-11)13(19)22-10-4-2-9(3-5-10)18(20)21/h1-7H
InChIKeyNRMOROGEZKWRIU-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.04
Rot. Bonds2

About (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate

(4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate (PubChem CID 21059118) has the molecular formula C13H7ClN4O4 and a molecular weight of 318.68 g/mol. Its IUPAC name is (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate
PubChem CID21059118
Molecular FormulaC13H7ClN4O4
Molecular Weight318.68 g/mol
Exact Mass318.02
IUPAC Name(4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C13H7ClN4O4/c14-8-1-6-11-12(7-8)16-17(15-11)13(19)22-10-4-2-9(3-5-10)18(20)21/h1-7H
InChIKeyNRMOROGEZKWRIU-UHFFFAOYSA-N
XLogP3.04
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate (CID 21059118) is (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)n1nc2ccc(Cl)cc2n1.
What is the InChIKey of (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate?
The InChIKey is NRMOROGEZKWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O4/c14-8-1-6-11-12(7-8)16-17(15-11)13(19)22-10-4-2-9(3-5-10)18(20)21/h1-7H.
What are the key properties of (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate?
(4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate has a molecular weight of 318.68 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-chlorobenzotriazole-2-carboxylate is sourced from PubChem (CID 21059118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).