N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline

C21H18Br2N2O3 — CID 18512278

IUPACN,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1Br)Cc1ccccc1Br
InChIInChI=1S/C21H18Br2N2O3/c1-28-21-11-10-17(25(26)27)12-20(21)24(13-15-6-2-4-8-18(15)22)14-16-7-3-5-9-19(16)23/h2-12H,13-14H2,1H3
InChIKeyMGXMVAGLGWPWJB-UHFFFAOYSA-N
MW506.19 g/mol
LogP6.34
Rot. Bonds7

About N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline

N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline (PubChem CID 18512278) has the molecular formula C21H18Br2N2O3 and a molecular weight of 506.19 g/mol. Its IUPAC name is N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline
PubChem CID18512278
Molecular FormulaC21H18Br2N2O3
Molecular Weight506.19 g/mol
Exact Mass503.97
IUPAC NameN,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline
SMILESCOc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1Br)Cc1ccccc1Br
InChIInChI=1S/C21H18Br2N2O3/c1-28-21-11-10-17(25(26)27)12-20(21)24(13-15-6-2-4-8-18(15)22)14-16-7-3-5-9-19(16)23/h2-12H,13-14H2,1H3
InChIKeyMGXMVAGLGWPWJB-UHFFFAOYSA-N
XLogP6.34
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.19
LogP ≤ 56.34
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline?
The IUPAC name of N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline (CID 18512278) is N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline.
What is the SMILES notation for N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline?
The canonical SMILES for N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline is COc1ccc([N+](=O)[O-])cc1N(Cc1ccccc1Br)Cc1ccccc1Br.
What is the InChIKey of N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline?
The InChIKey is MGXMVAGLGWPWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O3/c1-28-21-11-10-17(25(26)27)12-20(21)24(13-15-6-2-4-8-18(15)22)14-16-7-3-5-9-19(16)23/h2-12H,13-14H2,1H3.
What are the key properties of N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline?
N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline has a molecular weight of 506.19 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2-bromophenyl)methyl]-2-methoxy-5-nitroaniline is sourced from PubChem (CID 18512278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).