N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide

C13H10BrClN2O3S — CID 60785453

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrClN2O3S/c1-16(6-10-4-8(14)7-21-10)13(18)11-5-9(15)2-3-12(11)17(19)20/h2-5,7H,6H2,1H3
InChIKeyZUEAFBOPEDZDMT-UHFFFAOYSA-N
MW389.66 g/mol
LogP4.34
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide

N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide (PubChem CID 60785453) has the molecular formula C13H10BrClN2O3S and a molecular weight of 389.66 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
PubChem CID60785453
Molecular FormulaC13H10BrClN2O3S
Molecular Weight389.66 g/mol
Exact Mass387.93
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
SMILESCN(Cc1cc(Br)cs1)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10BrClN2O3S/c1-16(6-10-4-8(14)7-21-10)13(18)11-5-9(15)2-3-12(11)17(19)20/h2-5,7H,6H2,1H3
InChIKeyZUEAFBOPEDZDMT-UHFFFAOYSA-N
XLogP4.34
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.66
LogP ≤ 54.34
H-Bond Donors ≤ 50
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

5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
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4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18079967
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 80671238
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 54942261
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
CID 55780788
N-[(5-bromothiophen-3-yl)methyl]-5-hydroxy-N-methyl-2-nitrobenzamide
CID 102741569
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide (CID 60785453) is N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide is CN(Cc1cc(Br)cs1)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide?
The InChIKey is ZUEAFBOPEDZDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3S/c1-16(6-10-4-8(14)7-21-10)13(18)11-5-9(15)2-3-12(11)17(19)20/h2-5,7H,6H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide?
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide has a molecular weight of 389.66 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 60785453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).