2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene

C16H16ClNO3 — CID 28964769

IUPAC2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2ccc([N+](=O)[O-])cc2CCl)c1
InChIInChI=1S/C16H16ClNO3/c1-11(2)12-4-3-5-15(9-12)21-16-7-6-14(18(19)20)8-13(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeySPFSALOYNQNSQO-UHFFFAOYSA-N
MW305.76 g/mol
LogP5.25
Rot. Bonds5

About 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene

2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene (PubChem CID 28964769) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
PubChem CID28964769
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
SMILESCC(C)c1cccc(Oc2ccc([N+](=O)[O-])cc2CCl)c1
InChIInChI=1S/C16H16ClNO3/c1-11(2)12-4-3-5-15(9-12)21-16-7-6-14(18(19)20)8-13(16)10-17/h3-9,11H,10H2,1-2H3
InChIKeySPFSALOYNQNSQO-UHFFFAOYSA-N
XLogP5.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.76
LogP ≤ 55.25
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-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2,4-dinitro-1-(3-propan-2-ylphenoxy)benzene
CID 9108889
2-(chloromethyl)-1-(3-iodophenoxy)-4-nitrobenzene
CID 43327392
4-chloro-2-(chloromethyl)-1-(3-propan-2-ylphenoxy)benzene
CID 114846940
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
4-[2-(chloromethyl)-4-nitrophenoxy]-1-propan-2-ylpyrazole
CID 116802098
3-(chloromethyl)-4-(3-propan-2-ylphenoxy)pyridine
CID 81233837
(1S)-1-[3-(2,4-dinitrophenoxy)phenyl]ethanol
CID 52506797
2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
CID 107087113
1-[(4-nitrophenyl)methoxy]-3-propan-2-ylbenzene
CID 155228250
N-methyl-3-nitro-5-(3-propan-2-ylphenoxy)aniline
CID 80865691
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene?
The IUPAC name of 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene (CID 28964769) is 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene.
What is the SMILES notation for 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene?
The canonical SMILES for 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene is CC(C)c1cccc(Oc2ccc([N+](=O)[O-])cc2CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene?
The InChIKey is SPFSALOYNQNSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11(2)12-4-3-5-15(9-12)21-16-7-6-14(18(19)20)8-13(16)10-17/h3-9,11H,10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene?
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene has a molecular weight of 305.76 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene is sourced from PubChem (CID 28964769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).