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

C13H11BrN2O2 — CID 43425349

IUPACN-[(2-bromophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2Br)cc1
InChIInChI=1S/C13H11BrN2O2/c14-13-4-2-1-3-10(13)9-15-11-5-7-12(8-6-11)16(17)18/h1-8,15H,9H2
InChIKeyKRFUDOXZQBBCIR-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.97
Rot. Bonds4

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

N-[(2-bromophenyl)methyl]-4-nitroaniline (PubChem CID 43425349) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-4-nitroaniline
PubChem CID43425349
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC NameN-[(2-bromophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2Br)cc1
InChIInChI=1S/C13H11BrN2O2/c14-13-4-2-1-3-10(13)9-15-11-5-7-12(8-6-11)16(17)18/h1-8,15H,9H2
InChIKeyKRFUDOXZQBBCIR-UHFFFAOYSA-N
XLogP3.97
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.97
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-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2-[4-[(2-bromo-4-nitrophenyl)methylamino]phenyl]acetonitrile
CID 62302200
N-[(2-bromophenyl)methyl]-6-hydrazinyl-4-nitropyridin-2-amine
CID 114071438
N-[(2-bromophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81309795
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
4-[(2-bromophenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43425513
N-[(2-bromophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683883
N-[(2-bromophenyl)methyl]-2,3-difluoro-6-nitroaniline
CID 62534012
N-(2-bromophenyl)-2-(4-nitroanilino)acetamide
CID 4780880

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-4-nitroaniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-4-nitroaniline (CID 43425349) is N-[(2-bromophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-4-nitroaniline?
The InChIKey is KRFUDOXZQBBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c14-13-4-2-1-3-10(13)9-15-11-5-7-12(8-6-11)16(17)18/h1-8,15H,9H2.
What are the key properties of N-[(2-bromophenyl)methyl]-4-nitroaniline?
N-[(2-bromophenyl)methyl]-4-nitroaniline has a molecular weight of 307.15 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43425349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).