N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine

C6H6N2O3S — CID 86135723

IUPACN-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine
SMILESCC(=NO)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C6H6N2O3S/c1-4(7-9)6-2-5(3-12-6)8(10)11/h2-3,9H,1H3
InChIKeyURPGUEPDYXTXSX-UHFFFAOYSA-N
MW186.19 g/mol
LogP1.85
Rot. Bonds2

About N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine

N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine (PubChem CID 86135723) has the molecular formula C6H6N2O3S and a molecular weight of 186.19 g/mol. Its IUPAC name is N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine
PubChem CID86135723
Molecular FormulaC6H6N2O3S
Molecular Weight186.19 g/mol
Exact Mass186.01
IUPAC NameN-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine
SMILESCC(=NO)c1cc([N+](=O)[O-])cs1
InChIInChI=1S/C6H6N2O3S/c1-4(7-9)6-2-5(3-12-6)8(10)11/h2-3,9H,1H3
InChIKeyURPGUEPDYXTXSX-UHFFFAOYSA-N
XLogP1.85
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine?
The IUPAC name of N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine (CID 86135723) is N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine.
What is the SMILES notation for N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine?
The canonical SMILES for N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine is CC(=NO)c1cc([N+](=O)[O-])cs1.
What is the InChIKey of N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine?
The InChIKey is URPGUEPDYXTXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S/c1-4(7-9)6-2-5(3-12-6)8(10)11/h2-3,9H,1H3.
What are the key properties of N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine?
N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine has a molecular weight of 186.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrothiophen-2-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 86135723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).