benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate

C11H7ClN4O2 — CID 87429519

IUPACbenzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(On1nnc2ccccc21)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H7ClN4O2/c12-7-5-9(13-6-7)11(17)18-16-10-4-2-1-3-8(10)14-15-16/h1-6,13H
InChIKeyMHRODAQAZZAAGW-UHFFFAOYSA-N
MW262.66 g/mol
LogP1.68
Rot. Bonds2

About benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate

benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 87429519) has the molecular formula C11H7ClN4O2 and a molecular weight of 262.66 g/mol. Its IUPAC name is benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID87429519
Molecular FormulaC11H7ClN4O2
Molecular Weight262.66 g/mol
Exact Mass262.03
IUPAC Namebenzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(On1nnc2ccccc21)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H7ClN4O2/c12-7-5-9(13-6-7)11(17)18-16-10-4-2-1-3-8(10)14-15-16/h1-6,13H
InChIKeyMHRODAQAZZAAGW-UHFFFAOYSA-N
XLogP1.68
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.66
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate (CID 87429519) is benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate is O=C(On1nnc2ccccc21)c1cc(Cl)c[nH]1.
What is the InChIKey of benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is MHRODAQAZZAAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O2/c12-7-5-9(13-6-7)11(17)18-16-10-4-2-1-3-8(10)14-15-16/h1-6,13H.
What are the key properties of benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate?
benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 262.66 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 87429519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).