propanedioic acid;1,2,3,4-tetrahydroquinoline

C12H15NO4 — CID 66986458

IUPACpropanedioic acid;1,2,3,4-tetrahydroquinoline
SMILESO=C(O)CC(=O)O.c1ccc2c(c1)CCCN2
InChIInChI=1S/C9H11N.C3H4O4/c1-2-6-9-8(4-1)5-3-7-10-9;4-2(5)1-3(6)7/h1-2,4,6,10H,3,5,7H2;1H2,(H,4,5)(H,6,7)
InChIKeyASKXVZVOCGTOLC-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.59
Rot. Bonds2

About propanedioic acid;1,2,3,4-tetrahydroquinoline

propanedioic acid;1,2,3,4-tetrahydroquinoline (PubChem CID 66986458) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is propanedioic acid;1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Namepropanedioic acid;1,2,3,4-tetrahydroquinoline
PubChem CID66986458
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namepropanedioic acid;1,2,3,4-tetrahydroquinoline
SMILESO=C(O)CC(=O)O.c1ccc2c(c1)CCCN2
InChIInChI=1S/C9H11N.C3H4O4/c1-2-6-9-8(4-1)5-3-7-10-9;4-2(5)1-3(6)7/h1-2,4,6,10H,3,5,7H2;1H2,(H,4,5)(H,6,7)
InChIKeyASKXVZVOCGTOLC-UHFFFAOYSA-N
XLogP1.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4-tetrahydroquinoline;hydrobromide
CID 19771761
benzamide;1,2,3,4-tetrahydroquinoline
CID 68819505
1,2,3,4-tetrahydronaphthalene;1,2,3,4-tetrahydroquinoline
CID 166454859
4-chlorobutanoic acid;2,3,4,5-tetrahydro-1H-1-benzazepine
CID 68573534
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
1H-imidazole;1,2,3,4-tetrahydroquinoline
CID 174658972
2,3-dihydro-1H-indole;methyl acetate
CID 160533023
morpholine;1,2,3,4-tetrahydroquinoline
CID 67874658
N-ethyl-N-propan-2-ylpropan-2-amine;1,2,3,4-tetrahydroquinoline
CID 174330190
2,3-dihydro-1H-indole;hydrobromide
CID 18680303
2,3-dihydro-1H-indole;heptan-4-one
CID 174749146
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813

Frequently Asked Questions

What is the IUPAC name of propanedioic acid;1,2,3,4-tetrahydroquinoline?
The IUPAC name of propanedioic acid;1,2,3,4-tetrahydroquinoline (CID 66986458) is propanedioic acid;1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for propanedioic acid;1,2,3,4-tetrahydroquinoline?
The canonical SMILES for propanedioic acid;1,2,3,4-tetrahydroquinoline is O=C(O)CC(=O)O.c1ccc2c(c1)CCCN2.
What is the InChIKey of propanedioic acid;1,2,3,4-tetrahydroquinoline?
The InChIKey is ASKXVZVOCGTOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C3H4O4/c1-2-6-9-8(4-1)5-3-7-10-9;4-2(5)1-3(6)7/h1-2,4,6,10H,3,5,7H2;1H2,(H,4,5)(H,6,7).
What are the key properties of propanedioic acid;1,2,3,4-tetrahydroquinoline?
propanedioic acid;1,2,3,4-tetrahydroquinoline has a molecular weight of 237.25 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanedioic acid;1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 66986458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).