7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one

C14H17N3O4 — CID 4296053

IUPAC7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCCC1
InChIInChI=1S/C14H17N3O4/c18-14-12(5-8-16-6-1-2-7-16)21-13-9-10(17(19)20)3-4-11(13)15-14/h3-4,9,12H,1-2,5-8H2,(H,15,18)
InChIKeyHQXRNXMUDOZDTR-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.78
Rot. Bonds4

About 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one

7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 4296053) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
PubChem CID4296053
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCCC1
InChIInChI=1S/C14H17N3O4/c18-14-12(5-8-16-6-1-2-7-16)21-13-9-10(17(19)20)3-4-11(13)15-14/h3-4,9,12H,1-2,5-8H2,(H,15,18)
InChIKeyHQXRNXMUDOZDTR-UHFFFAOYSA-N
XLogP1.78
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one (CID 4296053) is 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccc([N+](=O)[O-])cc2OC1CCN1CCCC1.
What is the InChIKey of 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HQXRNXMUDOZDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-14-12(5-8-16-6-1-2-7-16)21-13-9-10(17(19)20)3-4-11(13)15-14/h3-4,9,12H,1-2,5-8H2,(H,15,18).
What are the key properties of 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 291.31 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 4296053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).