1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane

C15H16ClNO3 — CID 159735063

IUPAC1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
SMILESC.COc1ccc(Cc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO3.CH4/c1-19-13-5-2-10(3-6-13)8-11-9-12(16(17)18)4-7-14(11)15;/h2-7,9H,8H2,1H3;1H4
InChIKeyNBSOWPRZTAERRV-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.48
Rot. Bonds4

About 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane

1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane (PubChem CID 159735063) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane.

Molecular Properties

Compound Name1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
PubChem CID159735063
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane
SMILESC.COc1ccc(Cc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO3.CH4/c1-19-13-5-2-10(3-6-13)8-11-9-12(16(17)18)4-7-14(11)15;/h2-7,9H,8H2,1H3;1H4
InChIKeyNBSOWPRZTAERRV-UHFFFAOYSA-N
XLogP4.48
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

bis[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl] carbonate
CID 22729889
1-[2-[(4-methoxyphenyl)methyl]-4-nitrophenyl]pyrrole
CID 122401185
4-methoxy-1-methyl-2-[(4-nitrophenyl)methyl]benzene
CID 173081709
N-[(2-chloro-5-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 62868027
2-[4-[(2-chloro-5-nitrophenyl)methylamino]phenyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 46045471
1-chloro-2-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene;2-chloro-5-nitrobenzenethiol
CID 165037710
ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
CID 170585689
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
1-(2-chloro-5-nitrophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanamine
CID 24682191
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane?
The IUPAC name of 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane (CID 159735063) is 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane.
What is the SMILES notation for 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane?
The canonical SMILES for 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane is C.COc1ccc(Cc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane?
The InChIKey is NBSOWPRZTAERRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3.CH4/c1-19-13-5-2-10(3-6-13)8-11-9-12(16(17)18)4-7-14(11)15;/h2-7,9H,8H2,1H3;1H4.
What are the key properties of 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane?
1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane has a molecular weight of 293.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-methoxyphenyl)methyl]-4-nitrobenzene;methane is sourced from PubChem (CID 159735063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).