N-chloro-N-quinazolin-6-ylnitramide

C8H5ClN4O2 — CID 174889313

IUPACN-chloro-N-quinazolin-6-ylnitramide
SMILESO=[N+]([O-])N(Cl)c1ccc2ncncc2c1
InChIInChI=1S/C8H5ClN4O2/c9-12(13(14)15)7-1-2-8-6(3-7)4-10-5-11-8/h1-5H
InChIKeyBIESISYOMYYNCW-UHFFFAOYSA-N
MW224.61 g/mol
LogP1.78
Rot. Bonds2

About N-chloro-N-quinazolin-6-ylnitramide

N-chloro-N-quinazolin-6-ylnitramide (PubChem CID 174889313) has the molecular formula C8H5ClN4O2 and a molecular weight of 224.61 g/mol. Its IUPAC name is N-chloro-N-quinazolin-6-ylnitramide.

Molecular Properties

Compound NameN-chloro-N-quinazolin-6-ylnitramide
PubChem CID174889313
Molecular FormulaC8H5ClN4O2
Molecular Weight224.61 g/mol
Exact Mass224.01
IUPAC NameN-chloro-N-quinazolin-6-ylnitramide
SMILESO=[N+]([O-])N(Cl)c1ccc2ncncc2c1
InChIInChI=1S/C8H5ClN4O2/c9-12(13(14)15)7-1-2-8-6(3-7)4-10-5-11-8/h1-5H
InChIKeyBIESISYOMYYNCW-UHFFFAOYSA-N
XLogP1.78
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-chloro-N-quinazolin-6-ylnitramide?
The IUPAC name of N-chloro-N-quinazolin-6-ylnitramide (CID 174889313) is N-chloro-N-quinazolin-6-ylnitramide.
What is the SMILES notation for N-chloro-N-quinazolin-6-ylnitramide?
The canonical SMILES for N-chloro-N-quinazolin-6-ylnitramide is O=[N+]([O-])N(Cl)c1ccc2ncncc2c1.
What is the InChIKey of N-chloro-N-quinazolin-6-ylnitramide?
The InChIKey is BIESISYOMYYNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2/c9-12(13(14)15)7-1-2-8-6(3-7)4-10-5-11-8/h1-5H.
What are the key properties of N-chloro-N-quinazolin-6-ylnitramide?
N-chloro-N-quinazolin-6-ylnitramide has a molecular weight of 224.61 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-quinazolin-6-ylnitramide is sourced from PubChem (CID 174889313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).