N-[(4-bromophenyl)methyl]-2-nitrobenzamide

C14H11BrN2O3 — CID 60582772

IUPACN-[(4-bromophenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c15-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyDDPUXQQXWOHUGU-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.29
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-nitrobenzamide

N-[(4-bromophenyl)methyl]-2-nitrobenzamide (PubChem CID 60582772) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-nitrobenzamide
PubChem CID60582772
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-[(4-bromophenyl)methyl]-2-nitrobenzamide
SMILESO=C(NCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O3/c15-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)17(19)20/h1-8H,9H2,(H,16,18)
InChIKeyDDPUXQQXWOHUGU-UHFFFAOYSA-N
XLogP3.29
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052911
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-nitrobenzamide
CID 15895800
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-2-nitrobenzamide
CID 55975866
N-[(2-fluorophenyl)methyl]-2-nitrobenzamide
CID 7924688
N-[[2-(aminomethyl)phenyl]methyl]-2-nitrobenzamide
CID 62951005
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
N-benzyl-4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
CID 3284801
N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-nitrobenzamide
CID 39587833
N-[2-(5-bromothiophen-2-yl)ethyl]-2-nitrobenzamide
CID 26082247
N-[(4-tert-butylphenyl)methyl]-5-nitronaphthalene-1-carboxamide
CID 69058832
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-nitrobenzamide (CID 60582772) is N-[(4-bromophenyl)methyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-nitrobenzamide is O=C(NCc1ccc(Br)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
The InChIKey is DDPUXQQXWOHUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-11-7-5-10(6-8-11)9-16-14(18)12-3-1-2-4-13(12)17(19)20/h1-8H,9H2,(H,16,18).
What are the key properties of N-[(4-bromophenyl)methyl]-2-nitrobenzamide?
N-[(4-bromophenyl)methyl]-2-nitrobenzamide has a molecular weight of 335.16 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 60582772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).