2-[(2-chloroanilino)methyl]-4-nitrophenol

C13H11ClN2O3 — CID 142621653

IUPAC2-[(2-chloroanilino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2ccccc2Cl)c1
InChIInChI=1S/C13H11ClN2O3/c14-11-3-1-2-4-12(11)15-8-9-7-10(16(18)19)5-6-13(9)17/h1-7,15,17H,8H2
InChIKeyPVGPNMWCEGHWIE-UHFFFAOYSA-N
MW278.69 g/mol
LogP3.57
Rot. Bonds4

About 2-[(2-chloroanilino)methyl]-4-nitrophenol

2-[(2-chloroanilino)methyl]-4-nitrophenol (PubChem CID 142621653) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.69 g/mol. Its IUPAC name is 2-[(2-chloroanilino)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(2-chloroanilino)methyl]-4-nitrophenol
PubChem CID142621653
Molecular FormulaC13H11ClN2O3
Molecular Weight278.69 g/mol
Exact Mass278.05
IUPAC Name2-[(2-chloroanilino)methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNc2ccccc2Cl)c1
InChIInChI=1S/C13H11ClN2O3/c14-11-3-1-2-4-12(11)15-8-9-7-10(16(18)19)5-6-13(9)17/h1-7,15,17H,8H2
InChIKeyPVGPNMWCEGHWIE-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': 'mannich_A(296)', '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

2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111448946
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
N-[(2-chloro-5-nitrophenyl)methyl]-2-ethylaniline
CID 43462286
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
3-chloro-N-[(2-chloro-5-nitrophenyl)methyl]-2-methylaniline
CID 43462231
2-chloro-N-[(2-ethylphenyl)methyl]-5-nitroaniline
CID 63444733
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
2,3-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide
CID 17404036

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloroanilino)methyl]-4-nitrophenol?
The IUPAC name of 2-[(2-chloroanilino)methyl]-4-nitrophenol (CID 142621653) is 2-[(2-chloroanilino)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(2-chloroanilino)methyl]-4-nitrophenol?
The canonical SMILES for 2-[(2-chloroanilino)methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chloroanilino)methyl]-4-nitrophenol?
The InChIKey is PVGPNMWCEGHWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c14-11-3-1-2-4-12(11)15-8-9-7-10(16(18)19)5-6-13(9)17/h1-7,15,17H,8H2.
What are the key properties of 2-[(2-chloroanilino)methyl]-4-nitrophenol?
2-[(2-chloroanilino)methyl]-4-nitrophenol 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 2-[(2-chloroanilino)methyl]-4-nitrophenol is sourced from PubChem (CID 142621653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).