6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine

C14H12Cl3N5O6 — CID 158566145

IUPAC6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(Cl)nc1Cl.O=[N+]([O-])c1ccc(Cl)nc1NCC1OCCO1
InChIInChI=1S/C9H10ClN3O4.C5H2Cl2N2O2/c10-7-2-1-6(13(14)15)9(12-7)11-5-8-16-3-4-17-8;6-4-2-1-3(9(10)11)5(7)8-4/h1-2,8H,3-5H2,(H,11,12);1-2H
InChIKeyHRMPXRSQFULQPM-UHFFFAOYSA-N
MW452.64 g/mol
LogP3.72
Rot. Bonds5

About 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine

6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine (PubChem CID 158566145) has the molecular formula C14H12Cl3N5O6 and a molecular weight of 452.64 g/mol. Its IUPAC name is 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine.

Molecular Properties

Compound Name6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine
PubChem CID158566145
Molecular FormulaC14H12Cl3N5O6
Molecular Weight452.64 g/mol
Exact Mass450.99
IUPAC Name6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(Cl)nc1Cl.O=[N+]([O-])c1ccc(Cl)nc1NCC1OCCO1
InChIInChI=1S/C9H10ClN3O4.C5H2Cl2N2O2/c10-7-2-1-6(13(14)15)9(12-7)11-5-8-16-3-4-17-8;6-4-2-1-3(9(10)11)5(7)8-4/h1-2,8H,3-5H2,(H,11,12);1-2H
InChIKeyHRMPXRSQFULQPM-UHFFFAOYSA-N
XLogP3.72
TPSA142.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.64
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

6-chloro-3-nitro-N-[[(2S)-oxetan-2-yl]methyl]pyridin-2-amine
CID 166095090
6-chloro-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 63705752
6-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitropyridin-2-amine
CID 63549781
N-(6-chloro-3-nitro-2-pyridinyl)-2-(oxolan-2-yl)acetamide
CID 113456796
6-chloro-N-(2,2-dimethylpropyl)-3-nitropyridin-2-amine
CID 61167871
N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2-N-(1,3-dioxolan-2-ylmethyl)pyridine-2,3-diamine
CID 160851198
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690
6-chloro-N-(2-cyclopentyloxyethyl)-3-nitropyridin-2-amine
CID 63833190
N-but-3-enyl-6-chloro-3-nitropyridin-2-amine
CID 106196186
6-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridin-2-amine
CID 114156896
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine?
The IUPAC name of 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine (CID 158566145) is 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine.
What is the SMILES notation for 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine?
The canonical SMILES for 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine is O=[N+]([O-])c1ccc(Cl)nc1Cl.O=[N+]([O-])c1ccc(Cl)nc1NCC1OCCO1.
What is the InChIKey of 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine?
The InChIKey is HRMPXRSQFULQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O4.C5H2Cl2N2O2/c10-7-2-1-6(13(14)15)9(12-7)11-5-8-16-3-4-17-8;6-4-2-1-3(9(10)11)5(7)8-4/h1-2,8H,3-5H2,(H,11,12);1-2H.
What are the key properties of 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine?
6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine has a molecular weight of 452.64 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(1,3-dioxolan-2-ylmethyl)-3-nitropyridin-2-amine;2,6-dichloro-3-nitropyridine is sourced from PubChem (CID 158566145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).