N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide

C10H11BrN2O4 — CID 104783551

IUPACN-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCCBr
InChIInChI=1S/C10H11BrN2O4/c1-17-9-6-7(13(15)16)2-3-8(9)10(14)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyYYQBZHQSIFKNSE-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.73
Rot. Bonds5

About N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide

N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide (PubChem CID 104783551) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
PubChem CID104783551
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC NameN-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])ccc1C(=O)NCCBr
InChIInChI=1S/C10H11BrN2O4/c1-17-9-6-7(13(15)16)2-3-8(9)10(14)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14)
InChIKeyYYQBZHQSIFKNSE-UHFFFAOYSA-N
XLogP1.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.73
H-Bond Donors ≤ 51
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

N-[2-(2-hydroxyethoxy)ethyl]-2-methoxy-4-nitrobenzamide
CID 104783659
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
N-(2-bromoprop-2-enyl)-2-methoxy-4-nitrobenzamide
CID 113465196
2-methoxy-4-nitro-N-(3-sulfamoylpropyl)benzamide
CID 104783902
N-[(2S)-2-hydroxypropyl]-2-methoxy-4-nitrobenzamide
CID 113452647
N,2-dimethoxy-4-nitrobenzamide
CID 44632214
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
N-(2-bromo-4-methylpentyl)-2-methoxy-4-nitrobenzamide
CID 107157781
N-(2-amino-3-methylbutyl)-2-methoxy-4-nitrobenzamide
CID 104783820
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-4-nitrobenzamide
CID 104783674

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide?
The IUPAC name of N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide (CID 104783551) is N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide is COc1cc([N+](=O)[O-])ccc1C(=O)NCCBr.
What is the InChIKey of N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide?
The InChIKey is YYQBZHQSIFKNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-17-9-6-7(13(15)16)2-3-8(9)10(14)12-5-4-11/h2-3,6H,4-5H2,1H3,(H,12,14).
What are the key properties of N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide?
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide has a molecular weight of 303.11 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).