N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide

C12H15BrN2O3 — CID 106441083

IUPACN-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)CCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-9-5-3-6-10(11(9)15(17)18)12(16)14(2)8-4-7-13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyJJKSPTTUZJLSCP-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.76
Rot. Bonds5

About N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide

N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide (PubChem CID 106441083) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
PubChem CID106441083
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC NameN-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)N(C)CCCBr)c1[N+](=O)[O-]
InChIInChI=1S/C12H15BrN2O3/c1-9-5-3-6-10(11(9)15(17)18)12(16)14(2)8-4-7-13/h3,5-6H,4,7-8H2,1-2H3
InChIKeyJJKSPTTUZJLSCP-UHFFFAOYSA-N
XLogP2.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.76
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

N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
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-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 55780843
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-[(5-bromothiophen-3-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 61409828
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
2-bromo-N-(3-bromopropyl)-3-fluoro-N-methylbenzamide
CID 106441224
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454588

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide?
The IUPAC name of N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide (CID 106441083) is N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide.
What is the SMILES notation for N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide?
The canonical SMILES for N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide is Cc1cccc(C(=O)N(C)CCCBr)c1[N+](=O)[O-].
What is the InChIKey of N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide?
The InChIKey is JJKSPTTUZJLSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-9-5-3-6-10(11(9)15(17)18)12(16)14(2)8-4-7-13/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide?
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide has a molecular weight of 315.17 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide is sourced from PubChem (CID 106441083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).