4-[(5-chloro-2-nitroanilino)methyl]phenol

C13H11ClN2O3 — CID 43685982

IUPAC4-[(5-chloro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(O)cc1
InChIInChI=1S/C13H11ClN2O3/c14-10-3-6-13(16(18)19)12(7-10)15-8-9-1-4-11(17)5-2-9/h1-7,15,17H,8H2
InChIKeyDMUIBCWHYCYMHW-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.57
Rot. Bonds4

About 4-[(5-chloro-2-nitroanilino)methyl]phenol

4-[(5-chloro-2-nitroanilino)methyl]phenol (PubChem CID 43685982) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is 4-[(5-chloro-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-[(5-chloro-2-nitroanilino)methyl]phenol
PubChem CID43685982
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name4-[(5-chloro-2-nitroanilino)methyl]phenol
SMILESO=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(O)cc1
InChIInChI=1S/C13H11ClN2O3/c14-10-3-6-13(16(18)19)12(7-10)15-8-9-1-4-11(17)5-2-9/h1-7,15,17H,8H2
InChIKeyDMUIBCWHYCYMHW-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 ≤ 500278.70
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-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
5-chloro-N-[(3-chloro-4-methylphenyl)methyl]-2-nitroaniline
CID 106816332
4-[(2-nitroanilino)methyl]phenol
CID 43425831
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
4-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 43438420
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
5-bromo-N-[(4-bromophenyl)methyl]-2-nitroaniline
CID 24902998

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-nitroanilino)methyl]phenol?
The IUPAC name of 4-[(5-chloro-2-nitroanilino)methyl]phenol (CID 43685982) is 4-[(5-chloro-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-[(5-chloro-2-nitroanilino)methyl]phenol?
The canonical SMILES for 4-[(5-chloro-2-nitroanilino)methyl]phenol is O=[N+]([O-])c1ccc(Cl)cc1NCc1ccc(O)cc1.
What is the InChIKey of 4-[(5-chloro-2-nitroanilino)methyl]phenol?
The InChIKey is DMUIBCWHYCYMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-10-3-6-13(16(18)19)12(7-10)15-8-9-1-4-11(17)5-2-9/h1-7,15,17H,8H2.
What are the key properties of 4-[(5-chloro-2-nitroanilino)methyl]phenol?
4-[(5-chloro-2-nitroanilino)methyl]phenol has a molecular weight of 278.70 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 4-[(5-chloro-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 43685982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).