N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide

C12H8BrClN2O3S — CID 115931064

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide
SMILESO=C(NCc1ccc(Br)s1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H8BrClN2O3S/c13-10-5-4-7(20-10)6-15-12(17)8-2-1-3-9(11(8)14)16(18)19/h1-5H,6H2,(H,15,17)
InChIKeyOGEWZOMJGUULQZ-UHFFFAOYSA-N
MW375.63 g/mol
LogP4.00
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide

N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide (PubChem CID 115931064) has the molecular formula C12H8BrClN2O3S and a molecular weight of 375.63 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide
PubChem CID115931064
Molecular FormulaC12H8BrClN2O3S
Molecular Weight375.63 g/mol
Exact Mass373.91
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide
SMILESO=C(NCc1ccc(Br)s1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H8BrClN2O3S/c13-10-5-4-7(20-10)6-15-12(17)8-2-1-3-9(11(8)14)16(18)19/h1-5H,6H2,(H,15,17)
InChIKeyOGEWZOMJGUULQZ-UHFFFAOYSA-N
XLogP4.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.63
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
CID 26082247
N-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-nitrobenzamide
CID 46466364
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-(cyclobutylmethyl)-3-nitrobenzamide
CID 112576276
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
N-[(4-bromothiophen-2-yl)methyl]-2-hydroxy-3-nitrobenzamide
CID 103746388
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 115931067
N-[(5-bromothiophen-2-yl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 33171938
2-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-nitrobenzamide
CID 115931065
2-chloro-3-nitrobenzoyl bromide
CID 139677086
N-[(5-bromothiophen-2-yl)methyl]-1H-indole-4-carboxamide
CID 54899979
2-chloro-N-(2-methoxy-2-methylpropyl)-3-nitrobenzamide
CID 104759986

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide (CID 115931064) is N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide is O=C(NCc1ccc(Br)s1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide?
The InChIKey is OGEWZOMJGUULQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3S/c13-10-5-4-7(20-10)6-15-12(17)8-2-1-3-9(11(8)14)16(18)19/h1-5H,6H2,(H,15,17).
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide?
N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide has a molecular weight of 375.63 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-chloro-3-nitrobenzamide is sourced from PubChem (CID 115931064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).