N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide

C15H13BrN2O5 — CID 1350567

IUPACN-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13BrN2O5/c1-22-13-7-11(12(18(20)21)8-14(13)23-2)15(19)17-10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,17,19)
InChIKeyJJWMCYWEPDAQHJ-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.63
Rot. Bonds5

About N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide

N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 1350567) has the molecular formula C15H13BrN2O5 and a molecular weight of 381.18 g/mol. Its IUPAC name is N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
PubChem CID1350567
Molecular FormulaC15H13BrN2O5
Molecular Weight381.18 g/mol
Exact Mass380.00
IUPAC NameN-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C15H13BrN2O5/c1-22-13-7-11(12(18(20)21)8-14(13)23-2)15(19)17-10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,17,19)
InChIKeyJJWMCYWEPDAQHJ-UHFFFAOYSA-N
XLogP3.63
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(difluoromethylsulfanyl)phenyl]-4,5-dimethoxy-2-nitrobenzamide
CID 8701232
S-[4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56532915
5-bromo-2-methoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 2994913
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 42122425
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-(4-bromo-2-methylphenyl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466348
4,5-dimethoxy-2-nitro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 7686410
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404
N-(4-bromo-2-fluorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532466
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide (CID 1350567) is N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2ccc(Br)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is JJWMCYWEPDAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O5/c1-22-13-7-11(12(18(20)21)8-14(13)23-2)15(19)17-10-5-3-9(16)4-6-10/h3-8H,1-2H3,(H,17,19).
What are the key properties of N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide?
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 381.18 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 1350567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).