2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene

C14H12ClNO3 — CID 58826700

IUPAC2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene
SMILESCOCc1cccc([N+](=O)[O-])c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3/c1-19-9-11-3-2-4-13(16(17)18)14(11)10-5-7-12(15)8-6-10/h2-8H,9H2,1H3
InChIKeyCWLLJFAQXGSUTQ-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene

2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene (PubChem CID 58826700) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene
PubChem CID58826700
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene
SMILESCOCc1cccc([N+](=O)[O-])c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClNO3/c1-19-9-11-3-2-4-13(16(17)18)14(11)10-5-7-12(15)8-6-10/h2-8H,9H2,1H3
InChIKeyCWLLJFAQXGSUTQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 54.06
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

2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
N-[[2-(methoxymethyl)phenyl]methyl]-2-(2-nitrophenyl)acetamide
CID 32602817
2-(4-chlorophenyl)-3-(methoxymethyl)pyridine
CID 59165700
N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
CID 78998699
1-methoxy-3-nitro-2-(4-phenylmethoxyphenyl)benzene
CID 67026370
1,3,5-trichloro-2-[(2-fluoro-3-nitrophenyl)methoxy]benzene
CID 107348680
2-(4-methoxyphenyl)-3-nitrobenzaldehyde
CID 174417742
1-chloro-4-methoxy-2-(methoxymethyl)-5-nitrobenzene
CID 130271092
2-[1-(4-chlorophenyl)-3-(methoxymethyl)naphthalen-2-yl]acetic acid
CID 129163524

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene?
The IUPAC name of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene (CID 58826700) is 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene?
The canonical SMILES for 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene is COCc1cccc([N+](=O)[O-])c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene?
The InChIKey is CWLLJFAQXGSUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-19-9-11-3-2-4-13(16(17)18)14(11)10-5-7-12(15)8-6-10/h2-8H,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene?
2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene has a molecular weight of 277.71 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(methoxymethyl)-3-nitrobenzene is sourced from PubChem (CID 58826700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).