sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate

C17H12Cl2NNaO3 — CID 23711173

IUPACsodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
SMILESCc1ccc2c(c1)C1c3c(Cl)cc(Cl)cc3NC(C(=O)[O-])C1O2.[Na+]
InChIInChI=1S/C17H13Cl2NO3.Na/c1-7-2-3-12-9(4-7)13-14-10(19)5-8(18)6-11(14)20-15(17(21)22)16(13)23-12;/h2-6,13,15-16,20H,1H3,(H,21,22);/q;+1/p-1
InChIKeyLEXLZSNWNQSYOU-UHFFFAOYSA-M
MW372.18 g/mol
LogP-0.26
Rot. Bonds1

About sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate

sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate (PubChem CID 23711173) has the molecular formula C17H12Cl2NNaO3 and a molecular weight of 372.18 g/mol. Its IUPAC name is sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate.

Molecular Properties

Compound Namesodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
PubChem CID23711173
Molecular FormulaC17H12Cl2NNaO3
Molecular Weight372.18 g/mol
Exact Mass371.01
IUPAC Namesodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
SMILESCc1ccc2c(c1)C1c3c(Cl)cc(Cl)cc3NC(C(=O)[O-])C1O2.[Na+]
InChIInChI=1S/C17H13Cl2NO3.Na/c1-7-2-3-12-9(4-7)13-14-10(19)5-8(18)6-11(14)20-15(17(21)22)16(13)23-12;/h2-6,13,15-16,20H,1H3,(H,21,22);/q;+1/p-1
InChIKeyLEXLZSNWNQSYOU-UHFFFAOYSA-M
XLogP-0.26
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.18
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;1,3,10-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
CID 158751126
1,3,10-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
CID 10156034
potassium 1,3-dichloro-8-ethyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate
CID 23711182
1,3,8-trichloro-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
CID 10156033
(3aS,4R,9bS)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylate
CID 11870407
1,3-dichloro-8-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carbaldehyde;hydrochloride
CID 142211648
1,3-dichloro-8-methoxy-5,6,6a,8,9,11b-hexahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylic acid
CID 71198873
(3aR,4S,9bR)-7,9-dichloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
CID 6361130
(4S)-2-(2,4-dichlorophenyl)-6-methyl-3,4-dihydro-2H-chromen-4-amine
CID 104946447
4,6-dichloro-2-(2,5-dimethylphenyl)-2,3-dihydro-1H-indole
CID 3997786
5-chloro-2,3-dihydro-1,3-benzoxazole-2-carboxylate;triethylazanium
CID 110180850
2-(2-chloro-6-fluorophenyl)-N,6-dimethyl-3,4-dihydro-2H-chromen-4-amine
CID 114712531

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate?
The IUPAC name of sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate (CID 23711173) is sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate.
What is the SMILES notation for sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate?
The canonical SMILES for sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate is Cc1ccc2c(c1)C1c3c(Cl)cc(Cl)cc3NC(C(=O)[O-])C1O2.[Na+].
What is the InChIKey of sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate?
The InChIKey is LEXLZSNWNQSYOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H13Cl2NO3.Na/c1-7-2-3-12-9(4-7)13-14-10(19)5-8(18)6-11(14)20-15(17(21)22)16(13)23-12;/h2-6,13,15-16,20H,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate?
sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate has a molecular weight of 372.18 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-dichloro-10-methyl-5,6,6a,11b-tetrahydro-[1]benzofuro[2,3-c]quinoline-6-carboxylate is sourced from PubChem (CID 23711173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).