(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile

C12H7N7O3 — CID 57326422

IUPAC(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile
SMILESCN1C(=O)/C(=C(/C#N)c2nn[nH]n2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H7N7O3/c1-18-9-3-2-6(19(21)22)4-7(9)10(12(18)20)8(5-13)11-14-16-17-15-11/h2-4H,1H3,(H,14,15,16,17)/b10-8-
InChIKeyGYMFLRVWRQFICT-NTMALXAHSA-N
MW297.23 g/mol
LogP0.52
Rot. Bonds2

About (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile

(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile (PubChem CID 57326422) has the molecular formula C12H7N7O3 and a molecular weight of 297.23 g/mol. Its IUPAC name is (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile
PubChem CID57326422
Molecular FormulaC12H7N7O3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile
SMILESCN1C(=O)/C(=C(/C#N)c2nn[nH]n2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H7N7O3/c1-18-9-3-2-6(19(21)22)4-7(9)10(12(18)20)8(5-13)11-14-16-17-15-11/h2-4H,1H3,(H,14,15,16,17)/b10-8-
InChIKeyGYMFLRVWRQFICT-NTMALXAHSA-N
XLogP0.52
TPSA141.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile?
The IUPAC name of (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile (CID 57326422) is (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile?
The canonical SMILES for (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile is CN1C(=O)/C(=C(/C#N)c2nn[nH]n2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile?
The InChIKey is GYMFLRVWRQFICT-NTMALXAHSA-N. The full InChI is InChI=1S/C12H7N7O3/c1-18-9-3-2-6(19(21)22)4-7(9)10(12(18)20)8(5-13)11-14-16-17-15-11/h2-4H,1H3,(H,14,15,16,17)/b10-8-.
What are the key properties of (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile?
(2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile has a molecular weight of 297.23 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-methyl-5-nitro-2-oxoindol-3-ylidene)-2-(2H-tetrazol-5-yl)acetonitrile is sourced from PubChem (CID 57326422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).