(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate

C12H13NO3 — CID 1477741

IUPAC(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate
SMILESO=C(ON=C1CCCc2occc21)C1CC1
InChIInChI=1S/C12H13NO3/c14-12(8-4-5-8)16-13-10-2-1-3-11-9(10)6-7-15-11/h6-8H,1-5H2
InChIKeyQGKAIRNBQRQXOS-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.27
Rot. Bonds2

About (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate

(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate (PubChem CID 1477741) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate.

Molecular Properties

Compound Name(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate
PubChem CID1477741
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate
SMILESO=C(ON=C1CCCc2occc21)C1CC1
InChIInChI=1S/C12H13NO3/c14-12(8-4-5-8)16-13-10-2-1-3-11-9(10)6-7-15-11/h6-8H,1-5H2
InChIKeyQGKAIRNBQRQXOS-UHFFFAOYSA-N
XLogP2.27
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-methoxy-6,7-dihydro-5H-1-benzofuran-4-imine
CID 126997465
2-(6,7-dihydro-5H-1-benzofuran-4-ylideneamino)benzenesulfonate
CID 138110961
[(Z)-[(2E)-2-[(4-chlorophenyl)methylidene]cyclohexylidene]amino] cyclopropanecarboxylate
CID 6339504
[(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino] cyclopropanecarboxylate
CID 1482825
[(E)-2,3,4,9-tetrahydrocarbazol-1-ylideneamino] cyclohexanecarboxylate
CID 135478085
methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-5-carboxylate
CID 11310068
methyl (2Z)-2-(6,7-dihydro-5H-1-benzofuran-4-ylidene)acetate
CID 115466743
6,7-dihydro-5H-1-benzofuran-4-one;ethane
CID 91171294
[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino] cyclohexanecarboxylate
CID 134107224
1-benzofuran-4-amine;6,7-dihydro-5H-1-benzofuran-4-one;(NZ)-N-(6,7-dihydro-5H-1-benzofuran-4-ylidene)hydroxylamine;methanol
CID 172949519
methyl 4,5,6,7-tetrahydro-1-benzofuran-5-carboxylate
CID 12514934
4-[(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 104964092

Frequently Asked Questions

What is the IUPAC name of (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate?
The IUPAC name of (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate (CID 1477741) is (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate.
What is the SMILES notation for (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate?
The canonical SMILES for (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate is O=C(ON=C1CCCc2occc21)C1CC1.
What is the InChIKey of (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate?
The InChIKey is QGKAIRNBQRQXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(8-4-5-8)16-13-10-2-1-3-11-9(10)6-7-15-11/h6-8H,1-5H2.
What are the key properties of (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate?
(6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate has a molecular weight of 219.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydro-5H-1-benzofuran-4-ylideneamino) cyclopropanecarboxylate is sourced from PubChem (CID 1477741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).