N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide

C12H9N3O3S — CID 6869209

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H9N3O3S/c16-12(11-2-1-7-19-11)14-13-8-9-3-5-10(6-4-9)15(17)18/h1-8H,(H,14,16)/b13-8+
InChIKeyKMJDEFIDCSNYPH-MDWZMJQESA-N
MW275.29 g/mol
LogP2.42
Rot. Bonds4

About N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide

N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide (PubChem CID 6869209) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
PubChem CID6869209
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide
SMILESO=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C12H9N3O3S/c16-12(11-2-1-7-19-11)14-13-8-9-3-5-10(6-4-9)15(17)18/h1-8H,(H,14,16)/b13-8+
InChIKeyKMJDEFIDCSNYPH-MDWZMJQESA-N
XLogP2.42
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 52.42
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 135619471
N-[(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 1364490
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]thiophene-2-carboxamide
CID 5342520
N-[(4-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2370561
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5428249
N-[[4-(dimethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 773960
N-[(E)-(4-methylsulfanylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6878439
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 5402047
2-amino-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
CID 5407743
N-[[4-(dipropylamino)phenyl]methylideneamino]thiophene-2-carboxamide
CID 1215797
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]thiophene-2-carboxamide
CID 6906036

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide (CID 6869209) is N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide is O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
The InChIKey is KMJDEFIDCSNYPH-MDWZMJQESA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-12(11-2-1-7-19-11)14-13-8-9-3-5-10(6-4-9)15(17)18/h1-8H,(H,14,16)/b13-8+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide?
N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide has a molecular weight of 275.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6869209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).