N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

C13H16N2O4 — CID 75770062

IUPACN-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCCCO)Oc2ccccc2NC1=O
InChIInChI=1S/C13H16N2O4/c1-13(11(17)14-7-4-8-16)12(18)15-9-5-2-3-6-10(9)19-13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,17)(H,15,18)
InChIKeyJLIWHTMPHNWOEL-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.27
Rot. Bonds4

About N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 75770062) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
PubChem CID75770062
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC NameN-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
SMILESCC1(C(=O)NCCCO)Oc2ccccc2NC1=O
InChIInChI=1S/C13H16N2O4/c1-13(11(17)14-7-4-8-16)12(18)15-9-5-2-3-6-10(9)19-13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,17)(H,15,18)
InChIKeyJLIWHTMPHNWOEL-UHFFFAOYSA-N
XLogP0.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide (CID 75770062) is N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is CC1(C(=O)NCCCO)Oc2ccccc2NC1=O.
What is the InChIKey of N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is JLIWHTMPHNWOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-13(11(17)14-7-4-8-16)12(18)15-9-5-2-3-6-10(9)19-13/h2-3,5-6,16H,4,7-8H2,1H3,(H,14,17)(H,15,18).
What are the key properties of N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide?
N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 264.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 75770062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).