7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one

C13H14N4O4 — CID 136764509

IUPAC7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
SMILESCC1(O)CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N4O4/c1-13(19)2-3-16(6-13)10-5-9-8(4-11(10)17(20)21)12(18)15-7-14-9/h4-5,7,19H,2-3,6H2,1H3,(H,14,15,18)
InChIKeyRYRJCVHFNNEKOC-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.79
Rot. Bonds2

About 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one

7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one (PubChem CID 136764509) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
PubChem CID136764509
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one
SMILESCC1(O)CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N4O4/c1-13(19)2-3-16(6-13)10-5-9-8(4-11(10)17(20)21)12(18)15-7-14-9/h4-5,7,19H,2-3,6H2,1H3,(H,14,15,18)
InChIKeyRYRJCVHFNNEKOC-UHFFFAOYSA-N
XLogP0.79
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
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-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
The IUPAC name of 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one (CID 136764509) is 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one.
What is the SMILES notation for 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
The canonical SMILES for 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one is CC1(O)CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])C1.
What is the InChIKey of 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
The InChIKey is RYRJCVHFNNEKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-13(19)2-3-16(6-13)10-5-9-8(4-11(10)17(20)21)12(18)15-7-14-9/h4-5,7,19H,2-3,6H2,1H3,(H,14,15,18).
What are the key properties of 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one?
7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one has a molecular weight of 290.28 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-3-methylpyrrolidin-1-yl)-6-nitro-3H-quinazolin-4-one is sourced from PubChem (CID 136764509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).