N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine

C9H13N3O4 — CID 107390155

IUPACN-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
SMILESCOC(CNc1cccnc1[N+](=O)[O-])OC
InChIInChI=1S/C9H13N3O4/c1-15-8(16-2)6-11-7-4-3-5-10-9(7)12(13)14/h3-5,8,11H,6H2,1-2H3
InChIKeyPTFKBCKHHWHHLK-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.02
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine

N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine (PubChem CID 107390155) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
PubChem CID107390155
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC NameN-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
SMILESCOC(CNc1cccnc1[N+](=O)[O-])OC
InChIInChI=1S/C9H13N3O4/c1-15-8(16-2)6-11-7-4-3-5-10-9(7)12(13)14/h3-5,8,11H,6H2,1-2H3
InChIKeyPTFKBCKHHWHHLK-UHFFFAOYSA-N
XLogP1.02
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine 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-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
N-(2-cyclopropylpropyl)-2-nitropyridin-3-amine
CID 115591421
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120
3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
CID 112698378
N-(2,2-dimethoxyethyl)-2-methylpyridin-3-amine
CID 79042345
1,1,1-trifluoro-3-[(2-nitro-3-pyridinyl)amino]propan-2-ol
CID 113224700
N-(cyclopropylmethyl)-2-nitropyridin-3-amine
CID 119030468
N-methyl-2-nitropyridin-3-amine
CID 555983
2-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-3-amine
CID 106293612
N-[(2-methylcyclopropyl)methyl]-2-nitropyridin-3-amine
CID 115586099
2-nitro-N-[(E)-pent-3-enyl]pyridin-3-amine
CID 115628495

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine (CID 107390155) is N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine is COC(CNc1cccnc1[N+](=O)[O-])OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine?
The InChIKey is PTFKBCKHHWHHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-15-8(16-2)6-11-7-4-3-5-10-9(7)12(13)14/h3-5,8,11H,6H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine?
N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine has a molecular weight of 227.22 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine is sourced from PubChem (CID 107390155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).