4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde

C12H13NO5 — CID 82155515

IUPAC4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCC(=O)N2CCO
InChIInChI=1S/C12H13NO5/c1-17-10-5-8(6-15)4-9-12(10)18-7-11(16)13(9)2-3-14/h4-6,14H,2-3,7H2,1H3
InChIKeyFCRRBSYTWYHLSQ-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.23
Rot. Bonds4

About 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155515) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155515
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCC(=O)N2CCO
InChIInChI=1S/C12H13NO5/c1-17-10-5-8(6-15)4-9-12(10)18-7-11(16)13(9)2-3-14/h4-6,14H,2-3,7H2,1H3
InChIKeyFCRRBSYTWYHLSQ-UHFFFAOYSA-N
XLogP0.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82156069
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 82155515) is 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OCC(=O)N2CCO.
What is the InChIKey of 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is FCRRBSYTWYHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-5-8(6-15)4-9-12(10)18-7-11(16)13(9)2-3-14/h4-6,14H,2-3,7H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 251.24 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).