(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid

C9H6BN3O3 — CID 135597676

IUPAC(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid
SMILES[C-]#[N+]c1cc(B(O)O)c2c(=O)[nH]cnc2c1
InChIInChI=1S/C9H6BN3O3/c1-11-5-2-6(10(15)16)8-7(3-5)12-4-13-9(8)14/h2-4,15-16H,(H,12,13,14)
InChIKeyWVBNULZMUKEMRR-UHFFFAOYSA-N
MW214.98 g/mol
LogP-0.85
Rot. Bonds1

About (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid

(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid (PubChem CID 135597676) has the molecular formula C9H6BN3O3 and a molecular weight of 214.98 g/mol. Its IUPAC name is (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid.

Molecular Properties

Compound Name(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid
PubChem CID135597676
Molecular FormulaC9H6BN3O3
Molecular Weight214.98 g/mol
Exact Mass215.05
IUPAC Name(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid
SMILES[C-]#[N+]c1cc(B(O)O)c2c(=O)[nH]cnc2c1
InChIInChI=1S/C9H6BN3O3/c1-11-5-2-6(10(15)16)8-7(3-5)12-4-13-9(8)14/h2-4,15-16H,(H,12,13,14)
InChIKeyWVBNULZMUKEMRR-UHFFFAOYSA-N
XLogP-0.85
TPSA90.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.98
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-bromo-5-hydroxy-3H-quinazolin-4-one
CID 139330727
7-amino-5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135542052
5-bromo-3H-pyrido[4,3-d]pyrimidin-4-one
CID 137262042
5-amino-7-fluoro-3H-quinazolin-4-one
CID 171922315
5-tert-butyl-3H-quinazolin-4-one
CID 136998530
5-methoxy-3H-quinazolin-4-one;hydrochloride
CID 136504101
6-acetyl-7-methoxy-3H-quinazolin-4-one
CID 137176609
5-(2-chloroethoxy)-7-hydroxy-3H-quinazolin-4-one
CID 141147742
5-bromo-6-chloro-3H-quinazolin-4-one
CID 155434942
5-chloro-6-methyl-3H-quinazolin-4-one
CID 137274264
5-amino-6-methyl-3H-quinazolin-4-one
CID 135703158
7-fluoro-5-(2-methoxyethoxy)-3H-quinazolin-4-one
CID 136951729

Frequently Asked Questions

What is the IUPAC name of (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid?
The IUPAC name of (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid (CID 135597676) is (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid.
What is the SMILES notation for (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid?
The canonical SMILES for (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid is [C-]#[N+]c1cc(B(O)O)c2c(=O)[nH]cnc2c1.
What is the InChIKey of (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid?
The InChIKey is WVBNULZMUKEMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BN3O3/c1-11-5-2-6(10(15)16)8-7(3-5)12-4-13-9(8)14/h2-4,15-16H,(H,12,13,14).
What are the key properties of (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid?
(7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid has a molecular weight of 214.98 g/mol, XLogP of -0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-isocyano-4-oxo-3H-quinazolin-5-yl)boronic acid is sourced from PubChem (CID 135597676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).