methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate

C18H17N3O4 — CID 44550028

IUPACmethyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate
SMILESCOC(=O)c1cccc(/C=N/c2ccc3c(c2)CNCC3)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-25-18(22)16-4-2-3-13(17(16)21(23)24)11-20-15-6-5-12-7-8-19-10-14(12)9-15/h2-6,9,11,19H,7-8,10H2,1H3/b20-11+
InChIKeyKZTJYJDVVACSEM-RGVLZGJSSA-N
MW339.35 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate

methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate (PubChem CID 44550028) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate
PubChem CID44550028
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate
SMILESCOC(=O)c1cccc(/C=N/c2ccc3c(c2)CNCC3)c1[N+](=O)[O-]
InChIInChI=1S/C18H17N3O4/c1-25-18(22)16-4-2-3-13(17(16)21(23)24)11-20-15-6-5-12-7-8-19-10-14(12)9-15/h2-6,9,11,19H,7-8,10H2,1H3/b20-11+
InChIKeyKZTJYJDVVACSEM-RGVLZGJSSA-N
XLogP2.78
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-nitro-3-piperazin-1-ylbenzoate
CID 176889711
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192
methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylate
CID 130120340
methyl 2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]benzoate
CID 708446
2-[(1-acetyl-2,3-dihydroindol-5-yl)iminomethyl]-6-nitrophenolate
CID 6940310
methyl 3-[(2-chloro-5-nitrophenyl)methylideneamino]-2-methylbenzoate
CID 126102717
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
CID 167735324
(3-methoxyphenyl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 116609310
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
methyl 4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]benzoate
CID 4230242

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate?
The IUPAC name of methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate (CID 44550028) is methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate.
What is the SMILES notation for methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate?
The canonical SMILES for methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate is COC(=O)c1cccc(/C=N/c2ccc3c(c2)CNCC3)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate?
The InChIKey is KZTJYJDVVACSEM-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-18(22)16-4-2-3-13(17(16)21(23)24)11-20-15-6-5-12-7-8-19-10-14(12)9-15/h2-6,9,11,19H,7-8,10H2,1H3/b20-11+.
What are the key properties of methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate?
methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-3-(1,2,3,4-tetrahydroisoquinolin-7-yliminomethyl)benzoate is sourced from PubChem (CID 44550028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).