N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline

C14H12BrClN2O2 — CID 66474402

IUPACN-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
SMILESCc1cc(CNc2ccc(Cl)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-9-6-10(2-4-12(9)15)8-17-13-5-3-11(16)7-14(13)18(19)20/h2-7,17H,8H2,1H3
InChIKeyDNDPDCDRPHIYBL-UHFFFAOYSA-N
MW355.62 g/mol
LogP4.93
Rot. Bonds4

About N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline

N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline (PubChem CID 66474402) has the molecular formula C14H12BrClN2O2 and a molecular weight of 355.62 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
PubChem CID66474402
Molecular FormulaC14H12BrClN2O2
Molecular Weight355.62 g/mol
Exact Mass353.98
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
SMILESCc1cc(CNc2ccc(Cl)cc2[N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H12BrClN2O2/c1-9-6-10(2-4-12(9)15)8-17-13-5-3-11(16)7-14(13)18(19)20/h2-7,17H,8H2,1H3
InChIKeyDNDPDCDRPHIYBL-UHFFFAOYSA-N
XLogP4.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 54.93
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

N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
4-chloro-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 43218103
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[(4-chlorophenyl)methyl]-4-methyl-2-nitroaniline
CID 43349332
4-chloro-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-nitroaniline
CID 133314887
4-chloro-2-iodo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 107632055
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
4-chloro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline (CID 66474402) is N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline is Cc1cc(CNc2ccc(Cl)cc2[N+](=O)[O-])ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline?
The InChIKey is DNDPDCDRPHIYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O2/c1-9-6-10(2-4-12(9)15)8-17-13-5-3-11(16)7-14(13)18(19)20/h2-7,17H,8H2,1H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline?
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline has a molecular weight of 355.62 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline is sourced from PubChem (CID 66474402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).