N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide

C14H13BrN2O3S — CID 115648822

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3S/c1-16(8-13-7-11(15)9-21-13)14(18)6-10-3-2-4-12(5-10)17(19)20/h2-5,7,9H,6,8H2,1H3
InChIKeyMYGOFCXRJBPGAY-UHFFFAOYSA-N
MW369.24 g/mol
LogP3.62
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide (PubChem CID 115648822) has the molecular formula C14H13BrN2O3S and a molecular weight of 369.24 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
PubChem CID115648822
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
SMILESCN(Cc1cc(Br)cs1)C(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O3S/c1-16(8-13-7-11(15)9-21-13)14(18)6-10-3-2-4-12(5-10)17(19)20/h2-5,7,9H,6,8H2,1H3
InChIKeyMYGOFCXRJBPGAY-UHFFFAOYSA-N
XLogP3.62
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 53.62
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

2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(4-sulfanylphenyl)acetamide
CID 107026055
3-bromo-N-methyl-N-[(3-nitrophenyl)methyl]thiophene-2-carboxamide
CID 47234431
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 110003767
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 54942261
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 55780843
sodium 2-(3-nitrophenyl)acetate
CID 20571503
N-[(4-bromothiophen-2-yl)methyl]-3-(methoxymethyl)-N-methylbenzamide
CID 47042156
4-bromo-N,1-dimethyl-N-[(3-nitrophenyl)methyl]pyrrole-2-carboxamide
CID 60955589
N-[(4-bromophenyl)methyl]-N-methyl-2-(3-nitrophenoxy)acetamide
CID 30381222
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide (CID 115648822) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide is CN(Cc1cc(Br)cs1)C(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide?
The InChIKey is MYGOFCXRJBPGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-16(8-13-7-11(15)9-21-13)14(18)6-10-3-2-4-12(5-10)17(19)20/h2-5,7,9H,6,8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide has a molecular weight of 369.24 g/mol, XLogP of 3.62, 5 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]-N-methyl-2-(3-nitrophenyl)acetamide is sourced from PubChem (CID 115648822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).