(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone

C14H12N2O3S — CID 19787176

IUPAC(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone
SMILESCc1ccccc1C(=O)c1ccsc1N/C=C/[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3S/c1-10-4-2-3-5-11(10)13(17)12-6-9-20-14(12)15-7-8-16(18)19/h2-9,15H,1H3/b8-7+
InChIKeyQJECPMOTZNOJHM-BQYQJAHWSA-N
MW288.33 g/mol
LogP3.45
Rot. Bonds5

About (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone

(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone (PubChem CID 19787176) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone
PubChem CID19787176
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone
SMILESCc1ccccc1C(=O)c1ccsc1N/C=C/[N+](=O)[O-]
InChIInChI=1S/C14H12N2O3S/c1-10-4-2-3-5-11(10)13(17)12-6-9-20-14(12)15-7-8-16(18)19/h2-9,15H,1H3/b8-7+
InChIKeyQJECPMOTZNOJHM-BQYQJAHWSA-N
XLogP3.45
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone
CID 67757398
(2-chlorophenyl)-[5-methyl-2-[[(E)-2-nitroethenyl]amino]phenyl]methanone
CID 15035196
2-[[(Z)-2-nitroethenyl]amino]benzoic acid
CID 5290686
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
N-(3-cyanothiophen-2-yl)-2-methylbenzamide
CID 7192349
1-methyl-2-[1-(2-methylphenyl)-2-nitroethenyl]benzene
CID 21440630
2-methyl-N'-[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]benzohydrazide
CID 9220828
CID 154529602
CID 154529602
(2,3-dimethylphenyl)-(2-methylthiophen-3-yl)methanone
CID 102839866
(3-methyl-4-nitrophenyl)-(2-methylphenyl)methanone
CID 11391183
[2-[2-[2-(2-methylbenzoyl)phenyl]ethyl]phenyl]-(2-methylphenyl)methanone
CID 117071524
(2-chlorophenyl)-(2-methylthiophen-3-yl)methanone
CID 102830683

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone?
The IUPAC name of (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone (CID 19787176) is (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone is Cc1ccccc1C(=O)c1ccsc1N/C=C/[N+](=O)[O-].
What is the InChIKey of (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone?
The InChIKey is QJECPMOTZNOJHM-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-10-4-2-3-5-11(10)13(17)12-6-9-20-14(12)15-7-8-16(18)19/h2-9,15H,1H3/b8-7+.
What are the key properties of (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone?
(2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone has a molecular weight of 288.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[2-[[(E)-2-nitroethenyl]amino]thiophen-3-yl]methanone is sourced from PubChem (CID 19787176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).