1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene

C15H14ClNO4 — CID 61269650

IUPAC1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene
SMILESCOc1ccc(CCl)c(OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14ClNO4/c1-20-14-6-5-12(9-16)15(8-14)21-10-11-3-2-4-13(7-11)17(18)19/h2-8H,9-10H2,1H3
InChIKeySBOSULTWWHLCOP-UHFFFAOYSA-N
MW307.73 g/mol
LogP3.92
Rot. Bonds6

About 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene

1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene (PubChem CID 61269650) has the molecular formula C15H14ClNO4 and a molecular weight of 307.73 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene
PubChem CID61269650
Molecular FormulaC15H14ClNO4
Molecular Weight307.73 g/mol
Exact Mass307.06
IUPAC Name1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene
SMILESCOc1ccc(CCl)c(OCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H14ClNO4/c1-20-14-6-5-12(9-16)15(8-14)21-10-11-3-2-4-13(7-11)17(18)19/h2-8H,9-10H2,1H3
InChIKeySBOSULTWWHLCOP-UHFFFAOYSA-N
XLogP3.92
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

[5-methoxy-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 43267995
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
2-bromo-1-[(3-methoxyphenyl)methoxy]-4-nitrobenzene
CID 23657937
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-(chloromethyl)-2-[(4-iodophenyl)methoxy]-4-methoxybenzene
CID 65477833
2-(chloromethyl)-6-methyl-3-[(3-nitrophenyl)methoxy]pyridine
CID 79169537
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
2-[[2-(chloromethyl)-5-methoxyphenoxy]methyl]pyrimidine
CID 62700508
1-(bromomethyl)-4-methoxy-2-[(3-methoxyphenyl)methoxy]benzene
CID 61267436
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene (CID 61269650) is 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene is COc1ccc(CCl)c(OCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene?
The InChIKey is SBOSULTWWHLCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4/c1-20-14-6-5-12(9-16)15(8-14)21-10-11-3-2-4-13(7-11)17(18)19/h2-8H,9-10H2,1H3.
What are the key properties of 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene?
1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene has a molecular weight of 307.73 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methoxy-2-[(3-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 61269650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).