4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline

C26H22Cl2N2O4 — CID 157392009

IUPAC4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
SMILESNc1cc(Cl)ccc1OCc1ccccc1.O=[N+]([O-])c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C13H10ClNO3.C13H12ClNO/c14-11-6-7-13(12(8-11)15(16)17)18-9-10-4-2-1-3-5-10;14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2;1-8H,9,15H2
InChIKeyBMCRRMJKSNSCRO-UHFFFAOYSA-N
MW497.38 g/mol
LogP7.33
Rot. Bonds7

About 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline

4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline (PubChem CID 157392009) has the molecular formula C26H22Cl2N2O4 and a molecular weight of 497.38 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline.

Molecular Properties

Compound Name4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
PubChem CID157392009
Molecular FormulaC26H22Cl2N2O4
Molecular Weight497.38 g/mol
Exact Mass496.10
IUPAC Name4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline
SMILESNc1cc(Cl)ccc1OCc1ccccc1.O=[N+]([O-])c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C13H10ClNO3.C13H12ClNO/c14-11-6-7-13(12(8-11)15(16)17)18-9-10-4-2-1-3-5-10;14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2;1-8H,9,15H2
InChIKeyBMCRRMJKSNSCRO-UHFFFAOYSA-N
XLogP7.33
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-chloro-1-[(3-fluorophenyl)methoxy]-2-nitrobenzene
CID 52891645
4-(3-nitro-4-phenylmethoxyphenyl)pyridine;2-phenylmethoxy-5-pyridin-4-ylaniline
CID 161198066
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
2-[4-[(4-chloro-2-nitrophenoxy)methyl]phenyl]acetonitrile
CID 19050150
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-nitro-4-phenylmethoxybenzenediazonium
CID 46187995
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline?
The IUPAC name of 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline (CID 157392009) is 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline.
What is the SMILES notation for 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline?
The canonical SMILES for 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline is Nc1cc(Cl)ccc1OCc1ccccc1.O=[N+]([O-])c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline?
The InChIKey is BMCRRMJKSNSCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3.C13H12ClNO/c14-11-6-7-13(12(8-11)15(16)17)18-9-10-4-2-1-3-5-10;14-11-6-7-13(12(15)8-11)16-9-10-4-2-1-3-5-10/h1-8H,9H2;1-8H,9,15H2.
What are the key properties of 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline?
4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline has a molecular weight of 497.38 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-phenylmethoxybenzene;5-chloro-2-phenylmethoxyaniline is sourced from PubChem (CID 157392009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).