2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile

C10H7N3O3 — CID 165104212

IUPAC2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
SMILESN#CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H7N3O3/c11-3-4-12-9-2-1-8(13(15)16)5-7(9)6-10(12)14/h1-2,5H,4,6H2
InChIKeyTWZGTAPHKYHJJC-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.01
Rot. Bonds2

About 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile

2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile (PubChem CID 165104212) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
PubChem CID165104212
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile
SMILESN#CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H7N3O3/c11-3-4-12-9-2-1-8(13(15)16)5-7(9)6-10(12)14/h1-2,5H,4,6H2
InChIKeyTWZGTAPHKYHJJC-UHFFFAOYSA-N
XLogP1.01
TPSA87.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-amino-1-ethyl-3H-indol-2-one;1-ethyl-5-nitro-3H-indol-2-one
CID 162255854
1-(4-chlorobut-2-enyl)-5-nitro-3H-indol-2-one
CID 77051367
1-(3-hydroxybutyl)-5-nitro-3H-indol-2-one
CID 114983007
1-(2-morpholin-4-ylethyl)-5-nitro-3H-indol-2-one
CID 169265741
4-(5-nitro-2-oxo-3H-indol-1-yl)butanehydrazide
CID 63577959
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
2-[5-(1-hydroxyethyl)-2-oxo-3H-indol-1-yl]acetonitrile
CID 84758428
1-cyclopropyl-5-nitro-3H-indol-2-one
CID 69317249
methyl 2-methyl-4-(5-nitro-2-oxo-3H-indol-1-yl)but-2-enoate
CID 77076506
1-[(2-amino-3-pyridinyl)methyl]-5-nitro-3H-indol-2-one
CID 62466164
1-(2-hydroxyethyl)-7-nitro-4,5-dihydro-3H-1-benzazepin-2-one
CID 43509796
2-[[1-(cyanomethyl)-2-oxo-3H-indol-5-yl]-methylamino]acetic acid
CID 117099864

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile?
The IUPAC name of 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile (CID 165104212) is 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile?
The canonical SMILES for 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile is N#CCN1C(=O)Cc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile?
The InChIKey is TWZGTAPHKYHJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c11-3-4-12-9-2-1-8(13(15)16)5-7(9)6-10(12)14/h1-2,5H,4,6H2.
What are the key properties of 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile?
2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile has a molecular weight of 217.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-oxo-3H-indol-1-yl)acetonitrile is sourced from PubChem (CID 165104212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).