(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate

C13H7ClN4O4 — CID 53297606

IUPAC(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1[N+](=O)[O-])n1nnc2ccccc21
InChIInChI=1S/C13H7ClN4O4/c14-8-5-6-12(11(7-8)18(20)21)22-13(19)17-10-4-2-1-3-9(10)15-16-17/h1-7H
InChIKeyWLGVDZDZRZJBRH-UHFFFAOYSA-N
MW318.68 g/mol
LogP3.04
Rot. Bonds2

About (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate

(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate (PubChem CID 53297606) has the molecular formula C13H7ClN4O4 and a molecular weight of 318.68 g/mol. Its IUPAC name is (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate
PubChem CID53297606
Molecular FormulaC13H7ClN4O4
Molecular Weight318.68 g/mol
Exact Mass318.02
IUPAC Name(4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate
SMILESO=C(Oc1ccc(Cl)cc1[N+](=O)[O-])n1nnc2ccccc21
InChIInChI=1S/C13H7ClN4O4/c14-8-5-6-12(11(7-8)18(20)21)22-13(19)17-10-4-2-1-3-9(10)15-16-17/h1-7H
InChIKeyWLGVDZDZRZJBRH-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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Related Compounds

1-(benzotriazol-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 2321100
(2-amino-4-chlorophenyl)-(benzotriazol-1-yl)methanone
CID 134859829
(4-chloro-2-nitrophenyl) 2-phenoxyacetate
CID 4287531
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
benzotriazol-1-yl-(3,5-dichlorophenyl)methanone
CID 146164024
(4-chloro-2-nitrophenyl)methyl benzimidazole-1-carboxylate
CID 102018475
(5-chlorobenzotriazol-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 21210326
2-(4-chloro-2-nitrophenoxy)-2,2-difluoroacetic acid
CID 43651868
benzotriazol-1-yl-(4-morpholin-4-yl-3,5-dinitrophenyl)methanone
CID 5259233
4-[(4-chloro-2-nitrophenoxy)methyl]-1-(2-chlorophenyl)triazole
CID 141447831
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate?
The IUPAC name of (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate (CID 53297606) is (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate.
What is the SMILES notation for (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate?
The canonical SMILES for (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate is O=C(Oc1ccc(Cl)cc1[N+](=O)[O-])n1nnc2ccccc21.
What is the InChIKey of (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate?
The InChIKey is WLGVDZDZRZJBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN4O4/c14-8-5-6-12(11(7-8)18(20)21)22-13(19)17-10-4-2-1-3-9(10)15-16-17/h1-7H.
What are the key properties of (4-chloro-2-nitrophenyl) benzotriazole-1-carboxylate?
(4-chloro-2-nitrophenyl) benzotriazole-1-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-chloro-2-nitrophenyl) benzotriazole-1-carboxylate is sourced from PubChem (CID 53297606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).