3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol

C13H11ClN2O4 — CID 61318072

IUPAC3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(NCc2cccc(O)c2O)c(Cl)c1
InChIInChI=1S/C13H11ClN2O4/c14-10-6-9(16(19)20)4-5-11(10)15-7-8-2-1-3-12(17)13(8)18/h1-6,15,17-18H,7H2
InChIKeyPPIHHNBNZHGYJK-UHFFFAOYSA-N
MW294.69 g/mol
LogP3.27
Rot. Bonds4

About 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol

3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol (PubChem CID 61318072) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
PubChem CID61318072
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
SMILESO=[N+]([O-])c1ccc(NCc2cccc(O)c2O)c(Cl)c1
InChIInChI=1S/C13H11ClN2O4/c14-10-6-9(16(19)20)4-5-11(10)15-7-8-2-1-3-12(17)13(8)18/h1-6,15,17-18H,7H2
InChIKeyPPIHHNBNZHGYJK-UHFFFAOYSA-N
XLogP3.27
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-6-[(2-chloro-4-nitroanilino)methyl]phenol
CID 61390968
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
3-chloro-2-[(2-chloro-4-nitroanilino)methyl]phenol
CID 114317990
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
2-chloro-N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-4-nitroaniline
CID 60504324
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-4-nitroaniline
CID 43686219
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
4-[(2,3-dihydroxyphenyl)methylamino]-3-nitrobenzonitrile
CID 78965081
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
2-chloro-6-[(4-chloro-2-nitroanilino)methyl]phenol
CID 115951186
2-chloro-N-[(2-chlorophenyl)methyl]-5-nitroaniline
CID 43718808

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol (CID 61318072) is 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol is O=[N+]([O-])c1ccc(NCc2cccc(O)c2O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol?
The InChIKey is PPIHHNBNZHGYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c14-10-6-9(16(19)20)4-5-11(10)15-7-8-2-1-3-12(17)13(8)18/h1-6,15,17-18H,7H2.
What are the key properties of 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol?
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol has a molecular weight of 294.69 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61318072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).