3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine

C17H16N4O5 — CID 159313277

IUPAC3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine
SMILESCOc1cccc(C=O)c1[N+](=O)[O-].COc1cccc2cnc(N)nc12
InChIInChI=1S/C9H9N3O.C8H7NO4/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7;1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3,(H2,10,11,12);2-5H,1H3
InChIKeyLCUWWSDBFCVEEA-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.64
Rot. Bonds4

About 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine

3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine (PubChem CID 159313277) has the molecular formula C17H16N4O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine.

Molecular Properties

Compound Name3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine
PubChem CID159313277
Molecular FormulaC17H16N4O5
Molecular Weight356.34 g/mol
Exact Mass356.11
IUPAC Name3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine
SMILESCOc1cccc(C=O)c1[N+](=O)[O-].COc1cccc2cnc(N)nc12
InChIInChI=1S/C9H9N3O.C8H7NO4/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7;1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3,(H2,10,11,12);2-5H,1H3
InChIKeyLCUWWSDBFCVEEA-UHFFFAOYSA-N
XLogP2.64
TPSA130.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine?
The IUPAC name of 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine (CID 159313277) is 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine.
What is the SMILES notation for 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine?
The canonical SMILES for 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine is COc1cccc(C=O)c1[N+](=O)[O-].COc1cccc2cnc(N)nc12.
What is the InChIKey of 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine?
The InChIKey is LCUWWSDBFCVEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O.C8H7NO4/c1-13-7-4-2-3-6-5-11-9(10)12-8(6)7;1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-5H,1H3,(H2,10,11,12);2-5H,1H3.
What are the key properties of 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine?
3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine has a molecular weight of 356.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitrobenzaldehyde;8-methoxyquinazolin-2-amine is sourced from PubChem (CID 159313277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).