N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide

C13H17BrN2O3 — CID 80660908

IUPACN-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-3-8-15(9-7-14)13(17)12-10(2)5-4-6-11(12)16(18)19/h4-6H,3,7-9H2,1-2H3
InChIKeyGIZYYBZEKJSGQZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.15
Rot. Bonds6

About N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide

N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide (PubChem CID 80660908) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
PubChem CID80660908
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide
SMILESCCCN(CCBr)C(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-3-8-15(9-7-14)13(17)12-10(2)5-4-6-11(12)16(18)19/h4-6H,3,7-9H2,1-2H3
InChIKeyGIZYYBZEKJSGQZ-UHFFFAOYSA-N
XLogP3.15
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
CID 61011658
methyl 3-[ethyl-(2-methyl-6-nitrobenzoyl)amino]propanoate
CID 61008446
N-(3-bromopropyl)-N-cyclobutyl-2-methyl-6-nitrobenzamide
CID 102872397
N-(2-bromoethyl)-2-hydroxy-3-methyl-N-propylbenzamide
CID 80666480
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-(3-amino-4-methylpentyl)-N,2-dimethyl-6-nitrobenzamide
CID 115317493
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
propyl 2-methyl-6-nitrobenzoate
CID 43416519
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide (CID 80660908) is N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide is CCCN(CCBr)C(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide?
The InChIKey is GIZYYBZEKJSGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-8-15(9-7-14)13(17)12-10(2)5-4-6-11(12)16(18)19/h4-6H,3,7-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide?
N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methyl-6-nitro-N-propylbenzamide is sourced from PubChem (CID 80660908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).