methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate

C13H12ClN3O2 — CID 9075519

IUPACmethyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C13H12ClN3O2/c1-8-4-3-5-9-6-10(12(14)16-11(8)9)7-15-17-13(18)19-2/h3-7H,1-2H3,(H,17,18)/b15-7-
InChIKeyWNCMJMSDXQBGQG-CHHVJCJISA-N
MW277.71 g/mol
LogP2.89
Rot. Bonds2

About methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate

methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate (PubChem CID 9075519) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate
PubChem CID9075519
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Namemethyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate
SMILESCOC(=O)N/N=C\c1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C13H12ClN3O2/c1-8-4-3-5-9-6-10(12(14)16-11(8)9)7-15-17-13(18)19-2/h3-7H,1-2H3,(H,17,18)/b15-7-
InChIKeyWNCMJMSDXQBGQG-CHHVJCJISA-N
XLogP2.89
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316234
(NZ)-N-[(2-chloro-8-methylquinolin-3-yl)methylidene]hydroxylamine
CID 51857756
methyl N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]carbamate
CID 135578391
N-[(2-chloroquinolin-3-yl)methylideneamino]acetamide
CID 1274642
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 1377609
1-(2-chloro-8-methylquinolin-3-yl)-N-(2,4-dichlorophenyl)methanimine
CID 3953413
methyl N-[(3-chlorophenyl)methylideneamino]carbamate
CID 909415
2-chloro-8-methyl-3-[(E)-2-nitroprop-1-enyl]quinoline
CID 55016872
2-chloro-8-methyl-3-(2-nitroethenyl)quinoline
CID 53396799
N'-[(E)-(2-chloroquinolin-3-yl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 51061370
N-[(2-chloroquinolin-3-yl)methylideneamino]-2-(2,6-dimethyl-N-methylsulfonylanilino)acetamide
CID 4664994
3-(2-chloro-8-methylquinolin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79341211

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate (CID 9075519) is methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate is COC(=O)N/N=C\c1cc2cccc(C)c2nc1Cl.
What is the InChIKey of methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate?
The InChIKey is WNCMJMSDXQBGQG-CHHVJCJISA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-4-3-5-9-6-10(12(14)16-11(8)9)7-15-17-13(18)19-2/h3-7H,1-2H3,(H,17,18)/b15-7-.
What are the key properties of methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate?
methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate has a molecular weight of 277.71 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(2-chloro-8-methylquinolin-3-yl)methylideneamino]carbamate is sourced from PubChem (CID 9075519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).