N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide

C12H14BrClN2O4 — CID 80671238

IUPACN-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O4/c1-15(6-8(13)7-20-2)12(17)10-5-9(14)3-4-11(10)16(18)19/h3-5,8H,6-7H2,1-2H3
InChIKeyHVPVUFHXXVCZRK-UHFFFAOYSA-N
MW365.61 g/mol
LogP2.73
Rot. Bonds6

About N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide

N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide (PubChem CID 80671238) has the molecular formula C12H14BrClN2O4 and a molecular weight of 365.61 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
PubChem CID80671238
Molecular FormulaC12H14BrClN2O4
Molecular Weight365.61 g/mol
Exact Mass363.98
IUPAC NameN-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrClN2O4/c1-15(6-8(13)7-20-2)12(17)10-5-9(14)3-4-11(10)16(18)19/h3-5,8H,6-7H2,1-2H3
InChIKeyHVPVUFHXXVCZRK-UHFFFAOYSA-N
XLogP2.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.61
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
N-(2-hydroxy-3-methoxypropyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462637
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
N-[(4-bromothiophen-2-yl)methyl]-5-chloro-N-methyl-2-nitrobenzamide
CID 60785453
N-(2-bromo-3-methoxypropyl)-N,2-dimethyl-6-nitrobenzamide
CID 80671334
N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 60794842
N-(2-bromo-3-methoxypropyl)-3,5-dichloro-N-methylbenzamide
CID 80671670
N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-butan-2-yl-5-chloro-N-methyl-2-nitrobenzamide
CID 43243558
N-(3-bromo-4-methoxybutyl)-4-chloro-2-nitrobenzamide
CID 106244850
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide (CID 80671238) is N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide is COCC(Br)CN(C)C(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide?
The InChIKey is HVPVUFHXXVCZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O4/c1-15(6-8(13)7-20-2)12(17)10-5-9(14)3-4-11(10)16(18)19/h3-5,8H,6-7H2,1-2H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide?
N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide has a molecular weight of 365.61 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-5-chloro-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 80671238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).