benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate

C12H9N5O3 — CID 140985845

IUPACbenzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate
SMILESO=CNc1cc[nH]c1C(=O)On1nnc2ccccc21
InChIInChI=1S/C12H9N5O3/c18-7-14-9-5-6-13-11(9)12(19)20-17-10-4-2-1-3-8(10)15-16-17/h1-7,13H,(H,14,18)
InChIKeyBUJWTSAZZSGMTL-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.60
Rot. Bonds4

About benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate

benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate (PubChem CID 140985845) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate
PubChem CID140985845
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Namebenzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate
SMILESO=CNc1cc[nH]c1C(=O)On1nnc2ccccc21
InChIInChI=1S/C12H9N5O3/c18-7-14-9-5-6-13-11(9)12(19)20-17-10-4-2-1-3-8(10)15-16-17/h1-7,13H,(H,14,18)
InChIKeyBUJWTSAZZSGMTL-UHFFFAOYSA-N
XLogP0.60
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate?
The IUPAC name of benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate (CID 140985845) is benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate is O=CNc1cc[nH]c1C(=O)On1nnc2ccccc21.
What is the InChIKey of benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate?
The InChIKey is BUJWTSAZZSGMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c18-7-14-9-5-6-13-11(9)12(19)20-17-10-4-2-1-3-8(10)15-16-17/h1-7,13H,(H,14,18).
What are the key properties of benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate?
benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate has a molecular weight of 271.24 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 3-formamido-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 140985845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).