5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid

C15H15NO5 — CID 103233832

IUPAC5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNc2ccc3c(c2)OCCO3)oc1C(=O)O
InChIInChI=1S/C15H15NO5/c1-9-6-11(21-14(9)15(17)18)8-16-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyLINZQIAMVONCEA-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.67
Rot. Bonds4

About 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid

5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103233832) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103233832
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCc1cc(CNc2ccc3c(c2)OCCO3)oc1C(=O)O
InChIInChI=1S/C15H15NO5/c1-9-6-11(21-14(9)15(17)18)8-16-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18)
InChIKeyLINZQIAMVONCEA-UHFFFAOYSA-N
XLogP2.67
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]furan-2-carboxylic acid
CID 103232395
4-[(1,3-benzodioxol-5-ylamino)methyl]-5-methylfuran-2-carboxylic acid
CID 103235066
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119669219
N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193593
5-[(2-chloro-4-fluoroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103236677
5-[(4-bromo-2,3-dichloroanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 107791313
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
CID 55204890
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methylphenyl)propanamide
CID 109034407

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid (CID 103233832) is 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid is Cc1cc(CNc2ccc3c(c2)OCCO3)oc1C(=O)O.
What is the InChIKey of 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is LINZQIAMVONCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9-6-11(21-14(9)15(17)18)8-16-10-2-3-12-13(7-10)20-5-4-19-12/h2-3,6-7,16H,4-5,8H2,1H3,(H,17,18).
What are the key properties of 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103233832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).