4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde

C15H19NO5 — CID 82155978

IUPAC4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OCC(=O)N2CCCO
InChIInChI=1S/C15H19NO5/c1-2-6-20-13-8-11(9-18)7-12-15(13)21-10-14(19)16(12)4-3-5-17/h7-9,17H,2-6,10H2,1H3
InChIKeyNIHGJXRKTGFMQU-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.40
Rot. Bonds7

About 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde

4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82155978) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
PubChem CID82155978
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OCC(=O)N2CCCO
InChIInChI=1S/C15H19NO5/c1-2-6-20-13-8-11(9-18)7-12-15(13)21-10-14(19)16(12)4-3-5-17/h7-9,17H,2-6,10H2,1H3
InChIKeyNIHGJXRKTGFMQU-UHFFFAOYSA-N
XLogP1.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.40
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)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154092
6-(hydroxymethyl)-4-(2-methylprop-2-enyl)-8-propoxy-1,4-benzoxazin-3-one
CID 82155998
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
methyl 2-[6-(hydroxymethyl)-3-oxo-8-propoxy-1,4-benzoxazin-4-yl]acetate
CID 94762694
2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
6-(hydroxymethyl)-8-methoxy-4-pentyl-1,4-benzoxazin-3-one
CID 82155558
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde (CID 82155978) is 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde is CCCOc1cc(C=O)cc2c1OCC(=O)N2CCCO.
What is the InChIKey of 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is NIHGJXRKTGFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-2-6-20-13-8-11(9-18)7-12-15(13)21-10-14(19)16(12)4-3-5-17/h7-9,17H,2-6,10H2,1H3.
What are the key properties of 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 293.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82155978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).