2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile

C16H12N4O3 — CID 127026962

IUPAC2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
SMILESN#CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H12N4O3/c17-8-9-18-15-7-6-13(20(22)23)10-14(15)16(21)19(18)11-12-4-2-1-3-5-12/h1-7,10H,9,11H2
InChIKeyMUWMQFIVAHPYLK-UHFFFAOYSA-N
MW308.30 g/mol
LogP2.28
Rot. Bonds4

About 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile

2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile (PubChem CID 127026962) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
PubChem CID127026962
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile
SMILESN#CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C16H12N4O3/c17-8-9-18-15-7-6-13(20(22)23)10-14(15)16(21)19(18)11-12-4-2-1-3-5-12/h1-7,10H,9,11H2
InChIKeyMUWMQFIVAHPYLK-UHFFFAOYSA-N
XLogP2.28
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile?
The IUPAC name of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile (CID 127026962) is 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile?
The canonical SMILES for 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile is N#CCn1c2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile?
The InChIKey is MUWMQFIVAHPYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c17-8-9-18-15-7-6-13(20(22)23)10-14(15)16(21)19(18)11-12-4-2-1-3-5-12/h1-7,10H,9,11H2.
What are the key properties of 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile?
2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile has a molecular weight of 308.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-5-nitro-3-oxoindazol-1-yl)acetonitrile is sourced from PubChem (CID 127026962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).