3-[(2-chloro-5-nitrophenyl)methylamino]phenol

C13H11ClN2O3 — CID 43462347

IUPAC3-[(2-chloro-5-nitrophenyl)methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2cccc(O)c2)c1
InChIInChI=1S/C13H11ClN2O3/c14-13-5-4-11(16(18)19)6-9(13)8-15-10-2-1-3-12(17)7-10/h1-7,15,17H,8H2
InChIKeyFAHLEADUUKOQGX-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.57
Rot. Bonds4

About 3-[(2-chloro-5-nitrophenyl)methylamino]phenol

3-[(2-chloro-5-nitrophenyl)methylamino]phenol (PubChem CID 43462347) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methylamino]phenol.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methylamino]phenol
PubChem CID43462347
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name3-[(2-chloro-5-nitrophenyl)methylamino]phenol
SMILESO=[N+]([O-])c1ccc(Cl)c(CNc2cccc(O)c2)c1
InChIInChI=1S/C13H11ClN2O3/c14-13-5-4-11(16(18)19)6-9(13)8-15-10-2-1-3-12(17)7-10/h1-7,15,17H,8H2
InChIKeyFAHLEADUUKOQGX-UHFFFAOYSA-N
XLogP3.57
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.69
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2-chloro-5-nitrophenyl)methyl]-3,4,5-trifluoroaniline
CID 62811058
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
N-[(2-chloro-5-nitrophenyl)methyl]-1-benzothiophen-5-amine
CID 43687790
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
3-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 113243430

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylamino]phenol?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methylamino]phenol (CID 43462347) is 3-[(2-chloro-5-nitrophenyl)methylamino]phenol.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methylamino]phenol?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methylamino]phenol is O=[N+]([O-])c1ccc(Cl)c(CNc2cccc(O)c2)c1.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methylamino]phenol?
The InChIKey is FAHLEADUUKOQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-13-5-4-11(16(18)19)6-9(13)8-15-10-2-1-3-12(17)7-10/h1-7,15,17H,8H2.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methylamino]phenol?
3-[(2-chloro-5-nitrophenyl)methylamino]phenol has a molecular weight of 278.69 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methylamino]phenol is sourced from PubChem (CID 43462347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).