2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C12H8BrN3O3S — CID 6013567

IUPAC2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccccc1Br
InChIInChI=1S/C12H8BrN3O3S/c13-10-4-2-1-3-9(10)12(17)15-14-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,15,17)/b14-7-
InChIKeyKIMCEDHUGFCYEE-AUWJEWJLSA-N
MW354.19 g/mol
LogP3.18
Rot. Bonds4

About 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 6013567) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
PubChem CID6013567
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC Name2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccccc1Br
InChIInChI=1S/C12H8BrN3O3S/c13-10-4-2-1-3-9(10)12(17)15-14-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,15,17)/b14-7-
InChIKeyKIMCEDHUGFCYEE-AUWJEWJLSA-N
XLogP3.18
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.18
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-[(E)-(5-nitrothiophen-2-yl)methylideneamino]pyridine-2-carboxamide
CID 5334616
2-chloro-N-[4-[[(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 171135913
2-chloro-N-[4-[[(Z)-(5-nitrothiophen-2-yl)methylideneamino]carbamoyl]phenyl]benzamide
CID 92847304
4-fluoro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 6246125
4-hydroxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 789061
4-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5406594
4-methyl-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 5393549
4-(dimethylamino)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44593523
4-methoxy-N-[(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 3663595
(2S)-2-(4-bromophenyl)-2-hydroxy-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]acetamide
CID 5435235
2-nitro-N-[(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzamide
CID 3629107
4-[(4-fluorobenzoyl)amino]-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 86809549

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 6013567) is 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is KIMCEDHUGFCYEE-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-10-4-2-1-3-9(10)12(17)15-14-7-8-5-6-11(20-8)16(18)19/h1-7H,(H,15,17)/b14-7-.
What are the key properties of 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?
2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 354.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 6013567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).