4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene

C16H16ClNO3 — CID 79556511

IUPAC4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
SMILESCC(C)c1ccccc1OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClNO3/c1-11(2)14-5-3-4-6-16(14)21-10-12-9-13(17)7-8-15(12)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeySCIHZVCSHFATCK-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.95
Rot. Bonds5

About 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene

4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene (PubChem CID 79556511) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene.

Molecular Properties

Compound Name4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
PubChem CID79556511
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene
SMILESCC(C)c1ccccc1OCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClNO3/c1-11(2)14-5-3-4-6-16(14)21-10-12-9-13(17)7-8-15(12)18(19)20/h3-9,11H,10H2,1-2H3
InChIKeySCIHZVCSHFATCK-UHFFFAOYSA-N
XLogP4.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.95
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

(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
(1R)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanol
CID 79557153
1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanone
CID 79211794
1-[(4-nitrophenyl)methoxy]-2-propan-2-ylbenzene
CID 60627375
2-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-chloro-1-nitrobenzene
CID 79557676
2-bromo-4-chloro-1-[(2-nitrophenoxy)methyl]benzene
CID 125465496
3-[(5-chloro-2-nitrophenyl)methoxy]phenol
CID 79579722
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
(1R)-1-[2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 79005256
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
3-[(5-chloro-2-nitrophenyl)methoxy]aniline
CID 79579913

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene?
The IUPAC name of 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene (CID 79556511) is 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene.
What is the SMILES notation for 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene?
The canonical SMILES for 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene is CC(C)c1ccccc1OCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene?
The InChIKey is SCIHZVCSHFATCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11(2)14-5-3-4-6-16(14)21-10-12-9-13(17)7-8-15(12)18(19)20/h3-9,11H,10H2,1-2H3.
What are the key properties of 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene?
4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene has a molecular weight of 305.76 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-nitro-2-[(2-propan-2-ylphenoxy)methyl]benzene is sourced from PubChem (CID 79556511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).