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

C8H8N2O3S — CID 23266279

IUPAC3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
SMILESCc1ccc(NC=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
InChIKeyAZCGJTAAKIBZOC-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.79
Rot. Bonds4

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

3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal (PubChem CID 23266279) has the molecular formula C8H8N2O3S and a molecular weight of 212.23 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
PubChem CID23266279
Molecular FormulaC8H8N2O3S
Molecular Weight212.23 g/mol
Exact Mass212.03
IUPAC Name3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
SMILESCc1ccc(NC=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
InChIKeyAZCGJTAAKIBZOC-UHFFFAOYSA-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'}

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Related Compounds

2-[(5-Methylthiophen-2-yl)amino]propanal
CID 88795839
(2Z,4Z)-5-[(5-methylthiophen-2-yl)amino]penta-2,4-dienal
CID 142100956
2-Nitro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]prop-2-enal
CID 71320241
(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
CID 171375825
(Z)-2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal
CID 171377803

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
The IUPAC name of 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal (CID 23266279) is 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal is Cc1ccc(NC=C(C=O)[N+](=O)[O-])s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
The InChIKey is AZCGJTAAKIBZOC-UHFFFAOYSA-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.
What are the key properties of 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal?
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 3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal is sourced from PubChem (CID 23266279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).