2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile

C14H11N3O4 — CID 65497144

IUPAC2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C14H11N3O4/c15-6-5-14(3-4-14)8-16-11-2-1-9(17(20)21)7-10(11)12(18)13(16)19/h1-2,7H,3-5,8H2
InChIKeyROOSQCGCKADKBF-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.82
Rot. Bonds4

About 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile

2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile (PubChem CID 65497144) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
PubChem CID65497144
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/C14H11N3O4/c15-6-5-14(3-4-14)8-16-11-2-1-9(17(20)21)7-10(11)12(18)13(16)19/h1-2,7H,3-5,8H2
InChIKeyROOSQCGCKADKBF-UHFFFAOYSA-N
XLogP1.82
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

5-nitro-1-(oxiran-2-ylmethyl)indole-2,3-dione
CID 43197084
2-[1-[(7-bromo-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile
CID 65498202
5-nitro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 28782766
1-(morpholin-4-ylmethyl)-5-nitroindole-2,3-dione
CID 2828271
1-(2-morpholin-4-ylethyl)-5-nitroindole-2,3-dione
CID 141379908
1-(2-ethylsulfanylethyl)-5-nitroindole-2,3-dione
CID 115967732
1-(3-methylbut-3-enyl)-5-nitroindole-2,3-dione
CID 114472761
5-nitro-1-[2-(propylamino)ethyl]indole-2,3-dione
CID 61387358
1-[(2,6-dimethylmorpholin-4-yl)methyl]-5-nitroindole-2,3-dione
CID 21232194
3-hydroxy-4-(5-nitro-2,3-dioxoindol-1-yl)butanoic acid
CID 82771259
N-(2-hydroxyethyl)-2-(5-nitro-2,3-dioxoindol-1-yl)acetamide
CID 43509702
1-[2-(4-methylphenyl)-2-oxoethyl]-5-nitroindole-2,3-dione
CID 102461701

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile (CID 65497144) is 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile is N#CCC1(CN2C(=O)C(=O)c3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
The InChIKey is ROOSQCGCKADKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-6-5-14(3-4-14)8-16-11-2-1-9(17(20)21)7-10(11)12(18)13(16)19/h1-2,7H,3-5,8H2.
What are the key properties of 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile?
2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile has a molecular weight of 285.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitro-2,3-dioxoindol-1-yl)methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65497144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).