methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C19H18N2O5 — CID 17418672

IUPACmethyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H18N2O5/c1-12-9-14(7-8-16(12)21(24)25)18(22)20-11-15-6-4-3-5-13(15)10-17(20)19(23)26-2/h3-9,17H,10-11H2,1-2H3
InChIKeyCTMGTIPZTLEQTH-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.64
Rot. Bonds3

About methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 17418672) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID17418672
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namemethyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H18N2O5/c1-12-9-14(7-8-16(12)21(24)25)18(22)20-11-15-6-4-3-5-13(15)10-17(20)19(23)26-2/h3-9,17H,10-11H2,1-2H3
InChIKeyCTMGTIPZTLEQTH-UHFFFAOYSA-N
XLogP2.64
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-methyl-3-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 17423002
methyl 2-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78872591
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
CID 884120
6,11-dihydrobenzo[c][1]benzazepin-5-yl-(3-methyl-4-nitrophenyl)methanone
CID 54506243
methyl 2-(2-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824654
(3S)-1-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 95160382
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl 2-[4-(thiophene-2-carbonylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824676
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
methyl 2-(2-chloro-5-methylsulfanylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78824657

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 17418672) is methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is CTMGTIPZTLEQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-9-14(7-8-16(12)21(24)25)18(22)20-11-15-6-4-3-5-13(15)10-17(20)19(23)26-2/h3-9,17H,10-11H2,1-2H3.
What are the key properties of methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methyl-4-nitrobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 17418672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).