4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene

C15H14ClNO3 — CID 43137783

IUPAC4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
SMILESCc1cccc(COc2ccc(CCl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO3/c1-11-3-2-4-13(7-11)10-20-15-6-5-12(9-16)8-14(15)17(18)19/h2-8H,9-10H2,1H3
InChIKeyPWHYGRQVUDBKMN-UHFFFAOYSA-N
MW291.73 g/mol
LogP4.22
Rot. Bonds5

About 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene

4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene (PubChem CID 43137783) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
PubChem CID43137783
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
SMILESCc1cccc(COc2ccc(CCl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14ClNO3/c1-11-3-2-4-13(7-11)10-20-15-6-5-12(9-16)8-14(15)17(18)19/h2-8H,9-10H2,1H3
InChIKeyPWHYGRQVUDBKMN-UHFFFAOYSA-N
XLogP4.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684
3-[(3-methylphenyl)methoxy]-4-nitrobenzaldehyde
CID 62116760
4-(chloromethyl)-2-nitro-1-pentoxybenzene
CID 14143299
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
CID 65316735
4-bromo-1-[(3-bromophenyl)methoxy]-2-nitrobenzene
CID 65431310
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene?
The IUPAC name of 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene (CID 43137783) is 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene.
What is the SMILES notation for 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene?
The canonical SMILES for 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene is Cc1cccc(COc2ccc(CCl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene?
The InChIKey is PWHYGRQVUDBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-11-3-2-4-13(7-11)10-20-15-6-5-12(9-16)8-14(15)17(18)19/h2-8H,9-10H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene?
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene has a molecular weight of 291.73 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene is sourced from PubChem (CID 43137783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).