methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate

C12H10N2O6 — CID 10356179

IUPACmethyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O6/c1-13-10(15)7-4-3-6(14(18)19)5-8(7)9(11(13)16)12(17)20-2/h3-5,9H,1-2H3
InChIKeyXPFXNXBAKIQCBU-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.46
Rot. Bonds2

About methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate

methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 10356179) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID10356179
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Namemethyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCOC(=O)C1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O6/c1-13-10(15)7-4-3-6(14(18)19)5-8(7)9(11(13)16)12(17)20-2/h3-5,9H,1-2H3
InChIKeyXPFXNXBAKIQCBU-UHFFFAOYSA-N
XLogP0.46
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(3-nitrophenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 4176101
methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
CID 11724485
4-Fluoro-3-methoxy-6-nitro-3,4-dihydroisoquinolin-1(2H)-one
CID 117740417
methyl 7-benzamido-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 177644245
Methyl 2,3-dimethyl-7-nitro-1-oxoisoquinoline-4-carboxylate
CID 102125046
Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate
CID 134850773
(3S,4R)-2-(3-bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17755852
(3S,4R)-2-(3-chloropropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 17756397
Ethyl 3-(ethylamino)-2-(2-formyl-5-nitrophenyl)-3-oxopropanoate
CID 21110117
ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 21490780
ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
CID 21490821
2-(3-Bromopropyl)-7-nitro-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 66987697

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 10356179) is methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate is COC(=O)C1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is XPFXNXBAKIQCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-13-10(15)7-4-3-6(14(18)19)5-8(7)9(11(13)16)12(17)20-2/h3-5,9H,1-2H3.
What are the key properties of methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate?
methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 278.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-nitro-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 10356179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).