N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide

C14H13BrN2O3S — CID 55780843

IUPACN-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)Cc2cc(Br)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3S/c1-9-4-3-5-12(13(9)17(19)20)14(18)16(2)7-11-6-10(15)8-21-11/h3-6,8H,7H2,1-2H3
InChIKeyCBKJEKUWQAXXAZ-UHFFFAOYSA-N
MW369.24 g/mol
LogP4.00
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide

N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide (PubChem CID 55780843) 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,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
PubChem CID55780843
Molecular FormulaC14H13BrN2O3S
Molecular Weight369.24 g/mol
Exact Mass367.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)Cc2cc(Br)cs2)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrN2O3S/c1-9-4-3-5-12(13(9)17(19)20)14(18)16(2)7-11-6-10(15)8-21-11/h3-6,8H,7H2,1-2H3
InChIKeyCBKJEKUWQAXXAZ-UHFFFAOYSA-N
XLogP4.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.24
LogP ≤ 54.00
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

N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 61409828
2-amino-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzamide
CID 61109461
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
CID 60785453
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 54942261
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
CID 43409751
N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 18116967
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylpyridine-2-carboxamide
CID 55060233
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 115648822

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide (CID 55780843) is N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide is Cc1cccc(C(=O)N(C)Cc2cc(Br)cs2)c1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is CBKJEKUWQAXXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3S/c1-9-4-3-5-12(13(9)17(19)20)14(18)16(2)7-11-6-10(15)8-21-11/h3-6,8H,7H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide?
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 369.24 g/mol, XLogP of 4.00, 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]-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 55780843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).