(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal

C8H8N2O3S — CID 171375825

IUPAC(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
SMILESCc1ccc(N/C=C(/C=O)[N+](=O)[O-])s1
InChIInChI=1S/C8H8N2O3S/c1-6-2-3-8(14-6)9-4-7(5-11)10(12)13/h2-5,9H,1H3/b7-4-
InChIKeyAZCGJTAAKIBZOC-DAXSKMNVSA-N
MW212.23 g/mol
LogP1.79
Rot. Bonds4

About (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal

(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal (PubChem CID 171375825) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal.

Molecular Properties

Compound Name(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
PubChem CID171375825
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
SMILESCc1ccc(N/C=C(/C=O)[N+](=O)[O-])s1
InChIInChI=1S/C8H8N2O3S/c1-6-2-3-8(14-6)9-4-7(5-11)10(12)13/h2-5,9H,1H3/b7-4-
InChIKeyAZCGJTAAKIBZOC-DAXSKMNVSA-N
XLogP1.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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'}

Analyze (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
The IUPAC name of (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal (CID 171375825) is (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal.
What is the SMILES notation for (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
The canonical SMILES for (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal is Cc1ccc(N/C=C(/C=O)[N+](=O)[O-])s1.
What is the InChIKey of (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
The InChIKey is AZCGJTAAKIBZOC-DAXSKMNVSA-N. The full InChI is InChI=1S/C8H8N2O3S/c1-6-2-3-8(14-6)9-4-7(5-11)10(12)13/h2-5,9H,1H3/b7-4-.
What are the key properties of (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal has a molecular weight of 212.23 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal is sourced from PubChem (CID 171375825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).