2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene

C14H12ClNO3 — CID 114057920

IUPAC2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
SMILESCc1cccc(Oc2ccc([N+](=O)[O-])c(CCl)c2)c1
InChIInChI=1S/C14H12ClNO3/c1-10-3-2-4-12(7-10)19-13-5-6-14(16(17)18)11(8-13)9-15/h2-8H,9H2,1H3
InChIKeyPMTJZSMTOMABOI-UHFFFAOYSA-N
MW277.71 g/mol
LogP4.43
Rot. Bonds4

About 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene

2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene (PubChem CID 114057920) has the molecular formula C14H12ClNO3 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
PubChem CID114057920
Molecular FormulaC14H12ClNO3
Molecular Weight277.71 g/mol
Exact Mass277.05
IUPAC Name2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene
SMILESCc1cccc(Oc2ccc([N+](=O)[O-])c(CCl)c2)c1
InChIInChI=1S/C14H12ClNO3/c1-10-3-2-4-12(7-10)19-13-5-6-14(16(17)18)11(8-13)9-15/h2-8H,9H2,1H3
InChIKeyPMTJZSMTOMABOI-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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

2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
2-(chloromethyl)-4-[3-(4-methylphenoxy)propoxy]-1-nitrobenzene
CID 135019689
1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
1-(chloromethyl)-2-methyl-4-(3-nitrophenoxy)benzene
CID 62129985
methyl-[5-(3-methylphenoxy)-2-nitrophenyl]carbamic acid
CID 68661458
(2-nitro-5-phenoxyphenyl)methanamine
CID 141138055
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403138
3-(chloromethyl)-N-methyl-4-nitro-N-phenylaniline
CID 114057815
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene?
The IUPAC name of 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene (CID 114057920) is 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene.
What is the SMILES notation for 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene?
The canonical SMILES for 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene is Cc1cccc(Oc2ccc([N+](=O)[O-])c(CCl)c2)c1.
What is the InChIKey of 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene?
The InChIKey is PMTJZSMTOMABOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3/c1-10-3-2-4-12(7-10)19-13-5-6-14(16(17)18)11(8-13)9-15/h2-8H,9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene?
2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene has a molecular weight of 277.71 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-(3-methylphenoxy)-1-nitrobenzene is sourced from PubChem (CID 114057920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).