(3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium

C14H12N3O5- — CID 163643704

IUPAC(3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium
SMILESO=C(O)C1(c2ccccn2)COc2cccc([NH+]([O-])[O-])c2N1
InChIInChI=1S/C14H12N3O5/c18-13(19)14(11-6-1-2-7-15-11)8-22-10-5-3-4-9(17(20)21)12(10)16-14/h1-7,16-17H,8H2,(H,18,19)/q-1
InChIKeyIGLKFGIMIZBLKN-UHFFFAOYSA-N
MW302.27 g/mol
LogP0.38
Rot. Bonds3

About (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium

(3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium (PubChem CID 163643704) has the molecular formula C14H12N3O5- and a molecular weight of 302.27 g/mol. Its IUPAC name is (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium.

Molecular Properties

Compound Name(3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium
PubChem CID163643704
Molecular FormulaC14H12N3O5-
Molecular Weight302.27 g/mol
Exact Mass302.08
IUPAC Name(3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium
SMILESO=C(O)C1(c2ccccn2)COc2cccc([NH+]([O-])[O-])c2N1
InChIInChI=1S/C14H12N3O5/c18-13(19)14(11-6-1-2-7-15-11)8-22-10-5-3-4-9(17(20)21)12(10)16-14/h1-7,16-17H,8H2,(H,18,19)/q-1
InChIKeyIGLKFGIMIZBLKN-UHFFFAOYSA-N
XLogP0.38
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium?
The IUPAC name of (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium (CID 163643704) is (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium.
What is the SMILES notation for (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium?
The canonical SMILES for (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium is O=C(O)C1(c2ccccn2)COc2cccc([NH+]([O-])[O-])c2N1.
What is the InChIKey of (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium?
The InChIKey is IGLKFGIMIZBLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N3O5/c18-13(19)14(11-6-1-2-7-15-11)8-22-10-5-3-4-9(17(20)21)12(10)16-14/h1-7,16-17H,8H2,(H,18,19)/q-1.
What are the key properties of (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium?
(3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium has a molecular weight of 302.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-pyridin-2-yl-2,4-dihydro-1,4-benzoxazin-5-yl)-dioxidoazanium is sourced from PubChem (CID 163643704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).