methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate

C18H15N3O7 — CID 18100417

IUPACmethyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
InChIInChI=1S/C18H15N3O7/c1-8-13(18(25)28-3)9(2)19-15(8)12(22)7-20-16(23)10-5-4-6-11(21(26)27)14(10)17(20)24/h4-6,19H,7H2,1-3H3
InChIKeyIZJRPEXPYNWRSS-UHFFFAOYSA-N
MW385.33 g/mol
LogP1.81
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 18100417) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID18100417
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Namemethyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C
InChIInChI=1S/C18H15N3O7/c1-8-13(18(25)28-3)9(2)19-15(8)12(22)7-20-16(23)10-5-4-6-11(21(26)27)14(10)17(20)24/h4-6,19H,7H2,1-3H3
InChIKeyIZJRPEXPYNWRSS-UHFFFAOYSA-N
XLogP1.81
TPSA139.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 51.81
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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Related Compounds

N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-O-[(1,3-dioxoisoindol-2-yl)methyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55320779
2-[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 24584622
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
methyl 2-bromo-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 81091183
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 27173719
(2-amino-2-oxoethyl) 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3364933

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate (CID 18100417) is methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is IZJRPEXPYNWRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-8-13(18(25)28-3)9(2)19-15(8)12(22)7-20-16(23)10-5-4-6-11(21(26)27)14(10)17(20)24/h4-6,19H,7H2,1-3H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 385.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 18100417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).