N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide

C13H17BrN2O3 — CID 80662381

IUPACN-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-10(2)15(9-5-8-14)13(17)11-6-3-4-7-12(11)16(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyIXUPQBRJDPXLDT-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.23
Rot. Bonds6

About N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide

N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide (PubChem CID 80662381) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
PubChem CID80662381
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC NameN-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)N(CCCBr)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-10(2)15(9-5-8-14)13(17)11-6-3-4-7-12(11)16(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyIXUPQBRJDPXLDT-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
N-ethyl-N-[(2S)-1-ethylsulfonylpropan-2-yl]-2-nitrobenzamide
CID 95625326
2-bromo-N-(3-bromopropyl)-3-methyl-N-propan-2-ylbenzamide
CID 107983921
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 112576318
N-(3-bromopropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 80661885
N-(2-cyanoethyl)-2-hydroxy-3-nitro-N-propan-2-ylbenzamide
CID 102741601
5-fluoro-2-nitro-N-pentyl-N-propan-2-ylbenzamide
CID 61052173
N-(3-bromopropyl)-2-fluoro-N-propan-2-yl-3-(trifluoromethyl)benzamide
CID 80656669
N-(3-bromopropyl)-N-propan-2-ylquinoline-8-carboxamide
CID 80662580
5-bromo-N-(3-bromopropyl)-2-methyl-N-propan-2-ylbenzamide
CID 80661582
2-bromo-3-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 113367106
2-chloro-N-(3-chloropropyl)-6-nitro-N-propan-2-ylbenzamide
CID 63660382

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide?
The IUPAC name of N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide (CID 80662381) is N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide is CC(C)N(CCCBr)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide?
The InChIKey is IXUPQBRJDPXLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-10(2)15(9-5-8-14)13(17)11-6-3-4-7-12(11)16(18)19/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide?
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 80662381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).