[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid

C16H11N5O2 — CID 129159008

IUPAC[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid
SMILESO=C(O)Nc1cc2ccc(-c3cccc4n[nH]nc34)cc2cn1
InChIInChI=1S/C16H11N5O2/c22-16(23)18-14-7-9-4-5-10(6-11(9)8-17-14)12-2-1-3-13-15(12)20-21-19-13/h1-8H,(H,17,18)(H,22,23)(H,19,20,21)
InChIKeyPGLKDYGAOHOOSH-UHFFFAOYSA-N
MW305.30 g/mol
LogP3.26
Rot. Bonds2

About [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid

[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid (PubChem CID 129159008) has the molecular formula C16H11N5O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid.

Molecular Properties

Compound Name[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid
PubChem CID129159008
Molecular FormulaC16H11N5O2
Molecular Weight305.30 g/mol
Exact Mass305.09
IUPAC Name[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid
SMILESO=C(O)Nc1cc2ccc(-c3cccc4n[nH]nc34)cc2cn1
InChIInChI=1S/C16H11N5O2/c22-16(23)18-14-7-9-4-5-10(6-11(9)8-17-14)12-2-1-3-13-15(12)20-21-19-13/h1-8H,(H,17,18)(H,22,23)(H,19,20,21)
InChIKeyPGLKDYGAOHOOSH-UHFFFAOYSA-N
XLogP3.26
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid?
The IUPAC name of [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid (CID 129159008) is [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid.
What is the SMILES notation for [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid?
The canonical SMILES for [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid is O=C(O)Nc1cc2ccc(-c3cccc4n[nH]nc34)cc2cn1.
What is the InChIKey of [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid?
The InChIKey is PGLKDYGAOHOOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2/c22-16(23)18-14-7-9-4-5-10(6-11(9)8-17-14)12-2-1-3-13-15(12)20-21-19-13/h1-8H,(H,17,18)(H,22,23)(H,19,20,21).
What are the key properties of [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid?
[7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid has a molecular weight of 305.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2H-benzotriazol-4-yl)isoquinolin-3-yl]carbamic acid is sourced from PubChem (CID 129159008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).