benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate

C16H14N4O3 — CID 154732735

IUPACbenzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate
SMILESCN(C)c1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C16H14N4O3/c1-19(2)12-9-7-11(8-10-12)15(21)16(22)23-20-14-6-4-3-5-13(14)17-18-20/h3-10H,1-2H3
InChIKeyMGNVHIOYMRJHJM-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.34
Rot. Bonds4

About benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate

benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate (PubChem CID 154732735) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate.

Molecular Properties

Compound Namebenzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate
PubChem CID154732735
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Namebenzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate
SMILESCN(C)c1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1
InChIInChI=1S/C16H14N4O3/c1-19(2)12-9-7-11(8-10-12)15(21)16(22)23-20-14-6-4-3-5-13(14)17-18-20/h3-10H,1-2H3
InChIKeyMGNVHIOYMRJHJM-UHFFFAOYSA-N
XLogP1.34
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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 2-[4-(dimethylamino)phenyl]-2-oxoacetate?
The IUPAC name of benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate (CID 154732735) is benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate.
What is the SMILES notation for benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate?
The canonical SMILES for benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate is CN(C)c1ccc(C(=O)C(=O)On2nnc3ccccc32)cc1.
What is the InChIKey of benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate?
The InChIKey is MGNVHIOYMRJHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-19(2)12-9-7-11(8-10-12)15(21)16(22)23-20-14-6-4-3-5-13(14)17-18-20/h3-10H,1-2H3.
What are the key properties of benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate?
benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate has a molecular weight of 310.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl 2-[4-(dimethylamino)phenyl]-2-oxoacetate is sourced from PubChem (CID 154732735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).