(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile

C11H8BrN3OS — CID 6378991

IUPAC(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile
SMILESN#CC1=C(N)S/C(=N\O)C1c1ccc(Br)cc1
InChIInChI=1S/C11H8BrN3OS/c12-7-3-1-6(2-4-7)9-8(5-13)10(14)17-11(9)15-16/h1-4,9,16H,14H2/b15-11-
InChIKeyLWGLHFATYPGCLS-PTNGSMBKSA-N
MW310.18 g/mol
LogP2.76
Rot. Bonds1

About (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile

(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile (PubChem CID 6378991) has the molecular formula C11H8BrN3OS and a molecular weight of 310.18 g/mol. Its IUPAC name is (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile.

Molecular Properties

Compound Name(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile
PubChem CID6378991
Molecular FormulaC11H8BrN3OS
Molecular Weight310.18 g/mol
Exact Mass308.96
IUPAC Name(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile
SMILESN#CC1=C(N)S/C(=N\O)C1c1ccc(Br)cc1
InChIInChI=1S/C11H8BrN3OS/c12-7-3-1-6(2-4-7)9-8(5-13)10(14)17-11(9)15-16/h1-4,9,16H,14H2/b15-11-
InChIKeyLWGLHFATYPGCLS-PTNGSMBKSA-N
XLogP2.76
TPSA82.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile?
The IUPAC name of (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile (CID 6378991) is (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile.
What is the SMILES notation for (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile?
The canonical SMILES for (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile is N#CC1=C(N)S/C(=N\O)C1c1ccc(Br)cc1.
What is the InChIKey of (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile?
The InChIKey is LWGLHFATYPGCLS-PTNGSMBKSA-N. The full InChI is InChI=1S/C11H8BrN3OS/c12-7-3-1-6(2-4-7)9-8(5-13)10(14)17-11(9)15-16/h1-4,9,16H,14H2/b15-11-.
What are the key properties of (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile?
(2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile has a molecular weight of 310.18 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-amino-3-(4-bromophenyl)-2-hydroxyimino-3H-thiophene-4-carbonitrile is sourced from PubChem (CID 6378991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).