N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine

C17H12Cl3N5O4 — CID 161281792

IUPACN-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
SMILESO=[N+]([O-])c1cc(Cl)nc(Cl)c1.O=[N+]([O-])c1cc(Cl)nc(NCc2ccccc2)c1
InChIInChI=1S/C12H10ClN3O2.C5H2Cl2N2O2/c13-11-6-10(16(17)18)7-12(15-11)14-8-9-4-2-1-3-5-9;6-4-1-3(9(10)11)2-5(7)8-4/h1-7H,8H2,(H,14,15);1-2H
InChIKeyVFENSBIVOYPBTM-UHFFFAOYSA-N
MW456.67 g/mol
LogP5.55
Rot. Bonds5

About N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine

N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine (PubChem CID 161281792) has the molecular formula C17H12Cl3N5O4 and a molecular weight of 456.67 g/mol. Its IUPAC name is N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine.

Molecular Properties

Compound NameN-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
PubChem CID161281792
Molecular FormulaC17H12Cl3N5O4
Molecular Weight456.67 g/mol
Exact Mass455.00
IUPAC NameN-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine
SMILESO=[N+]([O-])c1cc(Cl)nc(Cl)c1.O=[N+]([O-])c1cc(Cl)nc(NCc2ccccc2)c1
InChIInChI=1S/C12H10ClN3O2.C5H2Cl2N2O2/c13-11-6-10(16(17)18)7-12(15-11)14-8-9-4-2-1-3-5-9;6-4-1-3(9(10)11)2-5(7)8-4/h1-7H,8H2,(H,14,15);1-2H
InChIKeyVFENSBIVOYPBTM-UHFFFAOYSA-N
XLogP5.55
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine 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

6-chloro-N-[(3-fluorophenyl)methyl]-4-nitropyridin-2-amine
CID 103888376
6-chloro-N-[(2-methylphenyl)methyl]-4-nitropyridin-2-amine
CID 103886427
2-[(6-chloro-4-nitro-2-pyridinyl)amino]ethanol
CID 103888263
N-benzyl-6-chloro-4-iodopyridin-2-amine
CID 87184942
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
6-chloro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitropyridin-2-amine
CID 103911595
N-benzyl-3-chloro-5-nitroaniline
CID 125116180
N-benzyl-6-chloro-4-isocyanatopyridin-2-amine
CID 58636602
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
6-chloro-N-(2,3-dihydro-1H-inden-2-yl)-4-nitropyridin-2-amine
CID 104695824
N-[2-(5-bromothiophen-2-yl)ethyl]-6-chloro-4-nitropyridin-2-amine
CID 114139533
4-nitro-6-N-(pyridin-3-ylmethyl)pyridine-2,6-diamine
CID 114071056

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine?
The IUPAC name of N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine (CID 161281792) is N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine.
What is the SMILES notation for N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine?
The canonical SMILES for N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine is O=[N+]([O-])c1cc(Cl)nc(Cl)c1.O=[N+]([O-])c1cc(Cl)nc(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine?
The InChIKey is VFENSBIVOYPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2.C5H2Cl2N2O2/c13-11-6-10(16(17)18)7-12(15-11)14-8-9-4-2-1-3-5-9;6-4-1-3(9(10)11)2-5(7)8-4/h1-7H,8H2,(H,14,15);1-2H.
What are the key properties of N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine?
N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine has a molecular weight of 456.67 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-chloro-4-nitropyridin-2-amine;2,6-dichloro-4-nitropyridine is sourced from PubChem (CID 161281792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).