quinolin-6-yl 2-(diaminomethylideneamino)acetate

C12H12N4O2 — CID 174221629

IUPACquinolin-6-yl 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccc2ncccc2c1
InChIInChI=1S/C12H12N4O2/c13-12(14)16-7-11(17)18-9-3-4-10-8(6-9)2-1-5-15-10/h1-6H,7H2,(H4,13,14,16)
InChIKeyADOMGQBXUFKMQZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.41
Rot. Bonds3

About quinolin-6-yl 2-(diaminomethylideneamino)acetate

quinolin-6-yl 2-(diaminomethylideneamino)acetate (PubChem CID 174221629) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is quinolin-6-yl 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namequinolin-6-yl 2-(diaminomethylideneamino)acetate
PubChem CID174221629
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Namequinolin-6-yl 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccc2ncccc2c1
InChIInChI=1S/C12H12N4O2/c13-12(14)16-7-11(17)18-9-3-4-10-8(6-9)2-1-5-15-10/h1-6H,7H2,(H4,13,14,16)
InChIKeyADOMGQBXUFKMQZ-UHFFFAOYSA-N
XLogP0.41
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(4-fluorophenyl) 9-O-quinolin-6-yl nonanedioate
CID 118670311
3-amino-4-quinolin-6-yloxybutanoic acid
CID 82130669
quinolin-6-yl methanesulfonate
CID 157288502
quinolin-6-yl N-hexylcarbamate
CID 11587138
2-amino-5-quinolin-6-yloxypentanoic acid
CID 112519211
6-phosphorosooxyquinoline
CID 21130862
quinolin-6-yl formate
CID 57289431
2-[4-(quinolin-6-yliminomethyl)phenoxy]acetamide
CID 4272774
6-prop-2-enoxyquinoline
CID 21107330
N-(2-aminoethyl)-2-quinolin-6-yloxypropanamide
CID 75357317
1-quinolin-6-yloxypropan-2-amine
CID 86262441
2-methyl-N-(2-quinolin-6-yloxyethyl)propanamide
CID 113102128

Frequently Asked Questions

What is the IUPAC name of quinolin-6-yl 2-(diaminomethylideneamino)acetate?
The IUPAC name of quinolin-6-yl 2-(diaminomethylideneamino)acetate (CID 174221629) is quinolin-6-yl 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for quinolin-6-yl 2-(diaminomethylideneamino)acetate?
The canonical SMILES for quinolin-6-yl 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)Oc1ccc2ncccc2c1.
What is the InChIKey of quinolin-6-yl 2-(diaminomethylideneamino)acetate?
The InChIKey is ADOMGQBXUFKMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c13-12(14)16-7-11(17)18-9-3-4-10-8(6-9)2-1-5-15-10/h1-6H,7H2,(H4,13,14,16).
What are the key properties of quinolin-6-yl 2-(diaminomethylideneamino)acetate?
quinolin-6-yl 2-(diaminomethylideneamino)acetate has a molecular weight of 244.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-6-yl 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174221629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).