3-[(5-chloro-2-nitrophenyl)methoxy]aniline

C13H11ClN2O3 — CID 79579913

IUPAC3-[(5-chloro-2-nitrophenyl)methoxy]aniline
SMILESNc1cccc(OCc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O3/c14-10-4-5-13(16(17)18)9(6-10)8-19-12-3-1-2-11(15)7-12/h1-7H,8,15H2
InChIKeyZPQIGYSBCCMZSQ-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.41
Rot. Bonds4

About 3-[(5-chloro-2-nitrophenyl)methoxy]aniline

3-[(5-chloro-2-nitrophenyl)methoxy]aniline (PubChem CID 79579913) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methoxy]aniline.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methoxy]aniline
PubChem CID79579913
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name3-[(5-chloro-2-nitrophenyl)methoxy]aniline
SMILESNc1cccc(OCc2cc(Cl)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11ClN2O3/c14-10-4-5-13(16(17)18)9(6-10)8-19-12-3-1-2-11(15)7-12/h1-7H,8,15H2
InChIKeyZPQIGYSBCCMZSQ-UHFFFAOYSA-N
XLogP3.41
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[(5-chloro-2-nitrophenyl)methoxy]phenol
CID 79579722
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
CID 69123637
3-(5-chloro-2-nitrophenoxy)aniline
CID 113316446
[4-[(5-chloro-2-nitrophenyl)methoxy]phenyl]methanol
CID 79214399
2-chloro-4-[(5-chloro-2-nitrophenyl)methoxy]benzonitrile
CID 102724066
4-nitro-3-[(4-nitrophenoxy)methyl]aniline
CID 101418307
1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzaldehyde
CID 115955758

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methoxy]aniline?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methoxy]aniline (CID 79579913) is 3-[(5-chloro-2-nitrophenyl)methoxy]aniline.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methoxy]aniline?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methoxy]aniline is Nc1cccc(OCc2cc(Cl)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methoxy]aniline?
The InChIKey is ZPQIGYSBCCMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-10-4-5-13(16(17)18)9(6-10)8-19-12-3-1-2-11(15)7-12/h1-7H,8,15H2.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methoxy]aniline?
3-[(5-chloro-2-nitrophenyl)methoxy]aniline has a molecular weight of 278.69 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methoxy]aniline is sourced from PubChem (CID 79579913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).