7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one

C14H17N3O4 — CID 14690392

IUPAC7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one
SMILESCCCOc1nc2cc([N+](=O)[O-])ccc2c(=O)n1C(C)C
InChIInChI=1S/C14H17N3O4/c1-4-7-21-14-15-12-8-10(17(19)20)5-6-11(12)13(18)16(14)9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyZUOYINMCCSLHQO-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.67
Rot. Bonds5

About 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one

7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one (PubChem CID 14690392) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one.

Molecular Properties

Compound Name7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one
PubChem CID14690392
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one
SMILESCCCOc1nc2cc([N+](=O)[O-])ccc2c(=O)n1C(C)C
InChIInChI=1S/C14H17N3O4/c1-4-7-21-14-15-12-8-10(17(19)20)5-6-11(12)13(18)16(14)9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyZUOYINMCCSLHQO-UHFFFAOYSA-N
XLogP2.67
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one?
The IUPAC name of 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one (CID 14690392) is 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one.
What is the SMILES notation for 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one?
The canonical SMILES for 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one is CCCOc1nc2cc([N+](=O)[O-])ccc2c(=O)n1C(C)C.
What is the InChIKey of 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one?
The InChIKey is ZUOYINMCCSLHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-4-7-21-14-15-12-8-10(17(19)20)5-6-11(12)13(18)16(14)9(2)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one?
7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one has a molecular weight of 291.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-propan-2-yl-2-propoxyquinazolin-4-one is sourced from PubChem (CID 14690392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).