N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline

C14H12BrIN2O2 — CID 106494149

IUPACN-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
SMILESCN(Cc1ccccc1Br)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C14H12BrIN2O2/c1-17(9-10-4-2-3-5-12(10)15)11-6-7-14(18(19)20)13(16)8-11/h2-8H,9H2,1H3
InChIKeyXLAORKBLBKHQDF-UHFFFAOYSA-N
MW447.07 g/mol
LogP4.60
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline

N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline (PubChem CID 106494149) has the molecular formula C14H12BrIN2O2 and a molecular weight of 447.07 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
PubChem CID106494149
Molecular FormulaC14H12BrIN2O2
Molecular Weight447.07 g/mol
Exact Mass445.91
IUPAC NameN-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline
SMILESCN(Cc1ccccc1Br)c1ccc([N+](=O)[O-])c(I)c1
InChIInChI=1S/C14H12BrIN2O2/c1-17(9-10-4-2-3-5-12(10)15)11-6-7-14(18(19)20)13(16)8-11/h2-8H,9H2,1H3
InChIKeyXLAORKBLBKHQDF-UHFFFAOYSA-N
XLogP4.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.07
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
3-iodo-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 106494629
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
3-iodo-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 113233630
N-[(2-bromophenyl)methyl]-6-hydrazinyl-N-methyl-3-nitropyridin-2-amine
CID 80899980
4-(aminomethyl)-3-bromo-N-[(2-bromophenyl)methyl]-N-methylaniline
CID 107274766
4-N-[(2-bromophenyl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123939
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
2-amino-5-[(2-bromophenyl)methyl-methylamino]benzonitrile
CID 115499199
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline (CID 106494149) is N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline is CN(Cc1ccccc1Br)c1ccc([N+](=O)[O-])c(I)c1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline?
The InChIKey is XLAORKBLBKHQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIN2O2/c1-17(9-10-4-2-3-5-12(10)15)11-6-7-14(18(19)20)13(16)8-11/h2-8H,9H2,1H3.
What are the key properties of N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline?
N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline has a molecular weight of 447.07 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-iodo-N-methyl-4-nitroaniline is sourced from PubChem (CID 106494149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).