4-(nitromethyl)quinazoline

C9H7N3O2 — CID 119090204

IUPAC4-(nitromethyl)quinazoline
SMILESO=[N+]([O-])Cc1ncnc2ccccc12
InChIInChI=1S/C9H7N3O2/c13-12(14)5-9-7-3-1-2-4-8(7)10-6-11-9/h1-4,6H,5H2
InChIKeyQTTIIPNIWLWAFI-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.41
Rot. Bonds2

About 4-(nitromethyl)quinazoline

4-(nitromethyl)quinazoline (PubChem CID 119090204) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-(nitromethyl)quinazoline.

Molecular Properties

Compound Name4-(nitromethyl)quinazoline
PubChem CID119090204
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name4-(nitromethyl)quinazoline
SMILESO=[N+]([O-])Cc1ncnc2ccccc12
InChIInChI=1S/C9H7N3O2/c13-12(14)5-9-7-3-1-2-4-8(7)10-6-11-9/h1-4,6H,5H2
InChIKeyQTTIIPNIWLWAFI-UHFFFAOYSA-N
XLogP1.41
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-nitrophenoxy)phenyl]sulfanylethyl]quinazoline
CID 10739921
N-(quinazolin-4-ylmethyl)aniline
CID 70295274
4-[4-(2-nitrophenoxy)butoxy]quinazoline
CID 3790434
3,3-dimethyl-1-quinazolin-4-ylbutan-2-ol
CID 63201598
4-(piperidin-3-ylmethyl)quinazoline
CID 105484818
4-[(1-methylpiperidin-4-yl)methyl]quinazoline
CID 20709663
2-(6-nitroquinazolin-4-yl)acetonitrile
CID 64590288
N-(3-nitrophenyl)quinazolin-4-amine;hydrochloride
CID 2789328
benzene;4-methylquinazoline
CID 174274782
azane;quinazolin-4-amine
CID 172800040
hydron;quinazolin-4-amine
CID 174478214
5-nitro-6-quinazolin-4-ylsulfanylpyridin-2-amine
CID 80873514

Frequently Asked Questions

What is the IUPAC name of 4-(nitromethyl)quinazoline?
The IUPAC name of 4-(nitromethyl)quinazoline (CID 119090204) is 4-(nitromethyl)quinazoline.
What is the SMILES notation for 4-(nitromethyl)quinazoline?
The canonical SMILES for 4-(nitromethyl)quinazoline is O=[N+]([O-])Cc1ncnc2ccccc12.
What is the InChIKey of 4-(nitromethyl)quinazoline?
The InChIKey is QTTIIPNIWLWAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c13-12(14)5-9-7-3-1-2-4-8(7)10-6-11-9/h1-4,6H,5H2.
What are the key properties of 4-(nitromethyl)quinazoline?
4-(nitromethyl)quinazoline has a molecular weight of 189.17 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(nitromethyl)quinazoline is sourced from PubChem (CID 119090204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).