1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride

C17H14Cl3NO2 — CID 142211648

IUPAC1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride
SMILESCc1cccc2c1OC1C(C=O)Nc3cc(Cl)cc(Cl)c3C21.Cl
InChIInChI=1S/C17H13Cl2NO2.ClH/c1-8-3-2-4-10-14-15-11(19)5-9(18)6-12(15)20-13(7-21)17(14)22-16(8)10;/h2-7,13-14,17,20H,1H3;1H
InChIKeyMPZJQTBEXXOQLW-UHFFFAOYSA-N
MW370.66 g/mol
LogP4.61
Rot. Bonds1

About 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride

1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride (PubChem CID 142211648) has the molecular formula C17H14Cl3NO2 and a molecular weight of 370.66 g/mol. Its IUPAC name is 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride
PubChem CID142211648
Molecular FormulaC17H14Cl3NO2
Molecular Weight370.66 g/mol
Exact Mass369.01
IUPAC Name1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride
SMILESCc1cccc2c1OC1C(C=O)Nc3cc(Cl)cc(Cl)c3C21.Cl
InChIInChI=1S/C17H13Cl2NO2.ClH/c1-8-3-2-4-10-14-15-11(19)5-9(18)6-12(15)20-13(7-21)17(14)22-16(8)10;/h2-7,13-14,17,20H,1H3;1H
InChIKeyMPZJQTBEXXOQLW-UHFFFAOYSA-N
XLogP4.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.66
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,8-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
CID 10156033
potassium 1,3-dichloro-8-ethyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
CID 23711182
2-[3-(2,4-dichloro-6-methylphenyl)-7-methyl-2,3-dihydro-1-benzofuran-2-yl]propanoic acid
CID 142211641
sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
CID 23711173
1,3,10-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
CID 10156034
7-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde
CID 174473064
methane;1,3,10-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
CID 158751126
ethyl 5,7-dichloro-4-(2-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 10133351
4-methyl-2,3-dihydro-1,3-benzoxazole-2-carbaldehyde
CID 174460097
7,9-dichloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242015
8-cyclohexyl-2-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
CID 174258276
2-(1,3-dichloro-5,6-dimethyl-9H-fluoren-9-yl)acetic acid
CID 82579039

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride?
The IUPAC name of 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride (CID 142211648) is 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride.
What is the SMILES notation for 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride?
The canonical SMILES for 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride is Cc1cccc2c1OC1C(C=O)Nc3cc(Cl)cc(Cl)c3C21.Cl.
What is the InChIKey of 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride?
The InChIKey is MPZJQTBEXXOQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2.ClH/c1-8-3-2-4-10-14-15-11(19)5-9(18)6-12(15)20-13(7-21)17(14)22-16(8)10;/h2-7,13-14,17,20H,1H3;1H.
What are the key properties of 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride?
1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride has a molecular weight of 370.66 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride is sourced from PubChem (CID 142211648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).