N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide

C12H8BrN3O3S — CID 6872971

IUPACN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O3S/c13-11-5-4-10(20-11)7-14-15-12(17)8-2-1-3-9(6-8)16(18)19/h1-7H,(H,15,17)/b14-7+
InChIKeyNPMWGRLXMPLNMQ-VGOFMYFVSA-N
MW354.19 g/mol
LogP3.18
Rot. Bonds4

About N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 6872971) has the molecular formula C12H8BrN3O3S and a molecular weight of 354.19 g/mol. Its IUPAC name is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide
PubChem CID6872971
Molecular FormulaC12H8BrN3O3S
Molecular Weight354.19 g/mol
Exact Mass352.95
IUPAC NameN-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O3S/c13-11-5-4-10(20-11)7-14-15-12(17)8-2-1-3-9(6-8)16(18)19/h1-7H,(H,15,17)/b14-7+
InChIKeyNPMWGRLXMPLNMQ-VGOFMYFVSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide (CID 6872971) is N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is NPMWGRLXMPLNMQ-VGOFMYFVSA-N. The full InChI is InChI=1S/C12H8BrN3O3S/c13-11-5-4-10(20-11)7-14-15-12(17)8-2-1-3-9(6-8)16(18)19/h1-7H,(H,15,17)/b14-7+.
What are the key properties of N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide 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 N-[(E)-(5-bromothiophen-2-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 6872971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).