N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide

C15H13BrN2O3 — CID 114310201

IUPACN-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrN2O3/c16-9-8-11-4-6-13(7-5-11)17-15(19)12-2-1-3-14(10-12)18(20)21/h1-7,10H,8-9H2,(H,17,19)
InChIKeyKYLJUMXQXYXKRM-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.78
Rot. Bonds5

About N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide

N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide (PubChem CID 114310201) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
PubChem CID114310201
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC NameN-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(CCBr)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrN2O3/c16-9-8-11-4-6-13(7-5-11)17-15(19)12-2-1-3-14(10-12)18(20)21/h1-7,10H,8-9H2,(H,17,19)
InChIKeyKYLJUMXQXYXKRM-UHFFFAOYSA-N
XLogP3.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
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

3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
N-(3,5-dimethylphenyl)-3-nitrobenzamide
CID 710720
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
N-[4-(2-bromoethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114310158
2-[[4-[(3-nitrobenzoyl)amino]benzoyl]amino]acetic acid
CID 45434704
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
3-[(3-nitrobenzoyl)amino]benzamide
CID 25431511
N-(3,5-difluorophenyl)-3-nitrobenzamide
CID 2990730
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide (CID 114310201) is N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide is O=C(Nc1ccc(CCBr)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide?
The InChIKey is KYLJUMXQXYXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c16-9-8-11-4-6-13(7-5-11)17-15(19)12-2-1-3-14(10-12)18(20)21/h1-7,10H,8-9H2,(H,17,19).
What are the key properties of N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide?
N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide has a molecular weight of 349.18 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 114310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).