3-[(2-chloro-5-nitrophenoxy)methyl]aniline

C13H11ClN2O3 — CID 114308462

IUPAC3-[(2-chloro-5-nitrophenoxy)methyl]aniline
SMILESNc1cccc(COc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C13H11ClN2O3/c14-12-5-4-11(16(17)18)7-13(12)19-8-9-2-1-3-10(15)6-9/h1-7H,8,15H2
InChIKeyBXFAFVFGGCMLCY-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.41
Rot. Bonds4

About 3-[(2-chloro-5-nitrophenoxy)methyl]aniline

3-[(2-chloro-5-nitrophenoxy)methyl]aniline (PubChem CID 114308462) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenoxy)methyl]aniline
PubChem CID114308462
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name3-[(2-chloro-5-nitrophenoxy)methyl]aniline
SMILESNc1cccc(COc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C13H11ClN2O3/c14-12-5-4-11(16(17)18)7-13(12)19-8-9-2-1-3-10(15)6-9/h1-7H,8,15H2
InChIKeyBXFAFVFGGCMLCY-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-[(2,6-dibromo-4-nitrophenoxy)methyl]aniline
CID 114308438
1,2-dichloro-3-[(3-nitrophenyl)methoxy]benzene
CID 112787351
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-[(3-nitrophenyl)methoxy]aniline
CID 55032299
2-[(4-chlorophenyl)methoxy]-4-nitroaniline
CID 15181471
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
3-[(3-aminophenyl)methoxy]pyridin-2-amine;2-aminopyridin-3-ol;3-[(3-nitrophenyl)methoxy]pyridin-2-amine
CID 158441880
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
4-[(3-nitrophenyl)methoxy]pyridin-3-amine
CID 143409687
[2-chloro-6-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 114320381
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenoxy)methyl]aniline?
The IUPAC name of 3-[(2-chloro-5-nitrophenoxy)methyl]aniline (CID 114308462) is 3-[(2-chloro-5-nitrophenoxy)methyl]aniline.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenoxy)methyl]aniline?
The canonical SMILES for 3-[(2-chloro-5-nitrophenoxy)methyl]aniline is Nc1cccc(COc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-5-nitrophenoxy)methyl]aniline?
The InChIKey is BXFAFVFGGCMLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-12-5-4-11(16(17)18)7-13(12)19-8-9-2-1-3-10(15)6-9/h1-7H,8,15H2.
What are the key properties of 3-[(2-chloro-5-nitrophenoxy)methyl]aniline?
3-[(2-chloro-5-nitrophenoxy)methyl]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-[(2-chloro-5-nitrophenoxy)methyl]aniline is sourced from PubChem (CID 114308462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).