N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline

C14H12BrClN2O3 — CID 43686199

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
SMILESCOc1ccc(Br)cc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-21-14-5-2-10(15)6-9(14)8-17-13-4-3-11(18(19)20)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyIBVFDVRGXGOOQX-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.63
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline

N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline (PubChem CID 43686199) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
PubChem CID43686199
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
SMILESCOc1ccc(Br)cc1CNc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12BrClN2O3/c1-21-14-5-2-10(15)6-9(14)8-17-13-4-3-11(18(19)20)7-12(13)16/h2-7,17H,8H2,1H3
InChIKeyIBVFDVRGXGOOQX-UHFFFAOYSA-N
XLogP4.63
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2,4-dibromo-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 63492407
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
4-bromo-2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410874
N-[(5-bromo-2-methoxyphenyl)methyl]-2,4,5-trichloroaniline
CID 43324015
N-[(5-bromo-2-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717802
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720
2-[4-bromo-2-[[2-(2-chloro-4-nitroanilino)ethylamino]methyl]phenoxy]acetamide
CID 17053799
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 17157981
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17055228
N-[(2-methoxy-5-nitrophenyl)methyl]-3,5-dimethylaniline
CID 43212565

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline (CID 43686199) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline is COc1ccc(Br)cc1CNc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline?
The InChIKey is IBVFDVRGXGOOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-21-14-5-2-10(15)6-9(14)8-17-13-4-3-11(18(19)20)7-12(13)16/h2-7,17H,8H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline has a molecular weight of 371.62 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline is sourced from PubChem (CID 43686199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).