(2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile

C9H6N2O2S — CID 138454377

IUPAC(2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C9H6N2O2S/c10-7-8(11(12)13)3-1-4-9-5-2-6-14-9/h1-6H/b4-1+,8-3-
InChIKeyOVMZCDZCVRCMAJ-CBZARTANSA-N
MW206.23 g/mol
LogP2.45
Rot. Bonds3

About (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile

(2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile (PubChem CID 138454377) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile
PubChem CID138454377
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name(2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile
SMILESN#C/C(=C/C=C/c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C9H6N2O2S/c10-7-8(11(12)13)3-1-4-9-5-2-6-14-9/h1-6H/b4-1+,8-3-
InChIKeyOVMZCDZCVRCMAJ-CBZARTANSA-N
XLogP2.45
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2-(2-nitroethenyl)-
CID 687329
2-(2-Nitroprop-1-en-1-yl)thiophene
CID 1550853
2-(2-Nitro-vinyl)-thiophene
CID 95586
2-(2-Nitro-1-propen-1-yl)thiophene
CID 238234
Thiophene, 2-(2-nitro-1-propenyl)-, (Z)-
CID 708806
2-[(Z)-2-nitroethenyl]thiophene
CID 1712459
2-[(Z)-2-fluoro-2-nitroethenyl]thiophene
CID 134863017
2-[(1E,3E)-2,3-dinitro-4-thiophen-2-ylbuta-1,3-dienyl]thiophene
CID 5469833
2-[(Z)-2-bromo-2-nitroethenyl]thiophene
CID 13255487
2-[(Z)-2-chloro-2-nitroethenyl]thiophene
CID 14971167
Thienylnitroethylene
CID 23057404
2-(2-Fluoro-2-nitroethenyl)thiophene
CID 175581016

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile?
The IUPAC name of (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile (CID 138454377) is (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile.
What is the SMILES notation for (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile?
The canonical SMILES for (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile is N#C/C(=C/C=C/c1cccs1)[N+](=O)[O-].
What is the InChIKey of (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile?
The InChIKey is OVMZCDZCVRCMAJ-CBZARTANSA-N. The full InChI is InChI=1S/C9H6N2O2S/c10-7-8(11(12)13)3-1-4-9-5-2-6-14-9/h1-6H/b4-1+,8-3-.
What are the key properties of (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile?
(2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile has a molecular weight of 206.23 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-nitro-5-thiophen-2-ylpenta-2,4-dienenitrile is sourced from PubChem (CID 138454377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).