2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid

C18H18N2O3 — CID 143556678

IUPAC2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid
SMILESNc1ccc2c(c1)OCC2.[H]/N=C/C(=C)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H9NO2.C8H9NO/c1-7(6-11)8-3-2-4-9(5-8)10(12)13;9-7-2-1-6-3-4-10-8(6)5-7/h2-6,11H,1H2,(H,12,13);1-2,5H,3-4,9H2/b11-6+;
InChIKeyGJVUXRYXFIHTAN-ICSBZGNSSA-N
MW310.35 g/mol
LogP3.25
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid

2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid (PubChem CID 143556678) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid
PubChem CID143556678
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid
SMILESNc1ccc2c(c1)OCC2.[H]/N=C/C(=C)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H9NO2.C8H9NO/c1-7(6-11)8-3-2-4-9(5-8)10(12)13;9-7-2-1-6-3-4-10-8(6)5-7/h2-6,11H,1H2,(H,12,13);1-2,5H,3-4,9H2/b11-6+;
InChIKeyGJVUXRYXFIHTAN-ICSBZGNSSA-N
XLogP3.25
TPSA96.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-(4-aminobenzenecarboximidoyl)benzoic acid
CID 174991264
2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
3-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzoic acid
CID 116927154
3-aminobenzoic acid;azane
CID 159954068
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-(3-aminobenzoyl)benzoic acid
CID 18974175
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide
CID 115160758
(E)-4-(2,3-dihydro-1-benzofuran-6-yl)-4-oxobut-2-enal
CID 171527809
3-carbamoylbenzoic acid
CID 3014284
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate
CID 22302430

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid?
The IUPAC name of 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid (CID 143556678) is 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid?
The canonical SMILES for 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid is Nc1ccc2c(c1)OCC2.[H]/N=C/C(=C)c1cccc(C(=O)O)c1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid?
The InChIKey is GJVUXRYXFIHTAN-ICSBZGNSSA-N. The full InChI is InChI=1S/C10H9NO2.C8H9NO/c1-7(6-11)8-3-2-4-9(5-8)10(12)13;9-7-2-1-6-3-4-10-8(6)5-7/h2-6,11H,1H2,(H,12,13);1-2,5H,3-4,9H2/b11-6+;.
What are the key properties of 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid?
2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid has a molecular weight of 310.35 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-6-amine;3-(3-iminoprop-1-en-2-yl)benzoic acid is sourced from PubChem (CID 143556678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).