6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one

C13H15N3O5 — CID 66005918

IUPAC6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCC3CC(O)C3)cc2N1
InChIInChI=1S/C13H15N3O5/c17-8-1-7(2-8)5-14-9-3-10-12(4-11(9)16(19)20)21-6-13(18)15-10/h3-4,7-8,14,17H,1-2,5-6H2,(H,15,18)
InChIKeyWWHICNAUNJYIPR-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.11
Rot. Bonds4

About 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 66005918) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID66005918
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc([N+](=O)[O-])c(NCC3CC(O)C3)cc2N1
InChIInChI=1S/C13H15N3O5/c17-8-1-7(2-8)5-14-9-3-10-12(4-11(9)16(19)20)21-6-13(18)15-10/h3-4,7-8,14,17H,1-2,5-6H2,(H,15,18)
InChIKeyWWHICNAUNJYIPR-UHFFFAOYSA-N
XLogP1.11
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 66005918) is 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one is O=C1COc2cc([N+](=O)[O-])c(NCC3CC(O)C3)cc2N1.
What is the InChIKey of 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is WWHICNAUNJYIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c17-8-1-7(2-8)5-14-9-3-10-12(4-11(9)16(19)20)21-6-13(18)15-10/h3-4,7-8,14,17H,1-2,5-6H2,(H,15,18).
What are the key properties of 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 293.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 66005918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).