methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate

C14H13N3O7 — CID 11724485

IUPACmethyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
SMILESCOC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H13N3O7/c1-16-12(19)8-4-3-7(17(22)23)5-9(8)10(13(16)20)6-11(18)15-14(21)24-2/h3-5,10H,6H2,1-2H3,(H,15,18,21)
InChIKeyHTELXKJIQZNNOT-UHFFFAOYSA-N
MW335.27 g/mol
LogP0.56
Rot. Bonds3

About methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate

methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate (PubChem CID 11724485) has the molecular formula C14H13N3O7 and a molecular weight of 335.27 g/mol. Its IUPAC name is methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
PubChem CID11724485
Molecular FormulaC14H13N3O7
Molecular Weight335.27 g/mol
Exact Mass335.08
IUPAC Namemethyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate
SMILESCOC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C14H13N3O7/c1-16-12(19)8-4-3-7(17(22)23)5-9(8)10(13(16)20)6-11(18)15-14(21)24-2/h3-5,10H,6H2,1-2H3,(H,15,18,21)
InChIKeyHTELXKJIQZNNOT-UHFFFAOYSA-N
XLogP0.56
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
The IUPAC name of methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate (CID 11724485) is methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate.
What is the SMILES notation for methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
The canonical SMILES for methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate is COC(=O)NC(=O)CC1C(=O)N(C)C(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
The InChIKey is HTELXKJIQZNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O7/c1-16-12(19)8-4-3-7(17(22)23)5-9(8)10(13(16)20)6-11(18)15-14(21)24-2/h3-5,10H,6H2,1-2H3,(H,15,18,21).
What are the key properties of methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate?
methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate has a molecular weight of 335.27 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2-methyl-6-nitro-1,3-dioxo-4H-isoquinolin-4-yl)acetyl]carbamate is sourced from PubChem (CID 11724485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).