6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde

C12H20N6O3 — CID 141009291

IUPAC6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde
SMILESCOc1cc2c(cc1C=O)C(C(N)(N)N)(C(N)(N)N)OC2
InChIInChI=1S/C12H20N6O3/c1-20-9-3-7-5-21-10(11(13,14)15,12(16,17)18)8(7)2-6(9)4-19/h2-4H,5,13-18H2,1H3
InChIKeyWQBSYWAOTBMDLT-UHFFFAOYSA-N
MW296.33 g/mol
LogP-2.71
Rot. Bonds4

About 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde

6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde (PubChem CID 141009291) has the molecular formula C12H20N6O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde
PubChem CID141009291
Molecular FormulaC12H20N6O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde
SMILESCOc1cc2c(cc1C=O)C(C(N)(N)N)(C(N)(N)N)OC2
InChIInChI=1S/C12H20N6O3/c1-20-9-3-7-5-21-10(11(13,14)15,12(16,17)18)8(7)2-6(9)4-19/h2-4H,5,13-18H2,1H3
InChIKeyWQBSYWAOTBMDLT-UHFFFAOYSA-N
XLogP-2.71
TPSA191.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.33
LogP ≤ 5-2.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6,13,19,20,26,27-hexamethoxypentacyclo[22.4.0.03,8.010,15.017,22]octacosa-1(28),3,5,7,10,12,14,17,19,21,24,26-dodecaene-5,12-dicarbaldehyde
CID 164843046
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
5-fluoro-2,4-dimethoxybenzaldehyde
CID 10035290
3-methoxy-5,6-dihydronaphthalene-2-carbaldehyde
CID 56680136
5-methoxy-2,1,3-benzoxadiazole-6-carbaldehyde
CID 82410218
5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
CID 88525555
5-(1-aminocyclopropyl)-2-methoxybenzaldehyde
CID 167171033
2-methoxy-5-[tris(3-formyl-4-methoxyphenyl)methyl]benzaldehyde
CID 56838314
2-amino-4-formyl-5-methoxybenzamide
CID 58768479
2-bromo-6-methoxy-1-benzofuran-5-carbaldehyde
CID 83919931
5-iodo-2-methoxy-4-methylbenzaldehyde
CID 130739044

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde?
The IUPAC name of 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde (CID 141009291) is 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde.
What is the SMILES notation for 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde?
The canonical SMILES for 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde is COc1cc2c(cc1C=O)C(C(N)(N)N)(C(N)(N)N)OC2.
What is the InChIKey of 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde?
The InChIKey is WQBSYWAOTBMDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O3/c1-20-9-3-7-5-21-10(11(13,14)15,12(16,17)18)8(7)2-6(9)4-19/h2-4H,5,13-18H2,1H3.
What are the key properties of 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde?
6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde has a molecular weight of 296.33 g/mol, XLogP of -2.71, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,3-bis(triaminomethyl)-1H-2-benzofuran-5-carbaldehyde is sourced from PubChem (CID 141009291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).