6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine

C12H16N4O2 — CID 113336387

IUPAC6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine
SMILESNc1nc(N2CC3CCCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2/c13-12-10(16(17)18)4-5-11(14-12)15-6-8-2-1-3-9(8)7-15/h4-5,8-9H,1-3,6-7H2,(H2,13,14)
InChIKeyIDNGZQJLVZQIHU-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.81
Rot. Bonds2

About 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine

6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine (PubChem CID 113336387) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine.

Molecular Properties

Compound Name6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine
PubChem CID113336387
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine
SMILESNc1nc(N2CC3CCCC3C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O2/c13-12-10(16(17)18)4-5-11(14-12)15-6-8-2-1-3-9(8)7-15/h4-5,8-9H,1-3,6-7H2,(H2,13,14)
InChIKeyIDNGZQJLVZQIHU-UHFFFAOYSA-N
XLogP1.81
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-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

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitropyridin-2-amine
CID 99718980
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitropyridin-2-amine
CID 99718979
6-(3-amino-4-methylpyrrolidin-1-yl)-3-nitropyridin-2-amine
CID 103577786
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
1-(6-amino-5-nitro-2-pyridinyl)azepane-2-carboxylic acid
CID 79828132
6-(4-methylsulfanylpiperidin-1-yl)-3-nitropyridin-2-amine
CID 114238626
6-(4-methylpiperazin-1-yl)-3-nitropyridin-2-amine
CID 21354525
6-[4-(2-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816389
6-[4-(1-aminoethyl)piperidin-1-yl]-3-nitropyridin-2-amine
CID 79816167
1-[1-(6-amino-5-nitro-2-pyridinyl)pyrrolidin-3-yl]ethanol
CID 112627940
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490
3-nitro-6-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]pyridin-2-amine
CID 79827982

Frequently Asked Questions

What is the IUPAC name of 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine?
The IUPAC name of 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine (CID 113336387) is 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine.
What is the SMILES notation for 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine?
The canonical SMILES for 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine is Nc1nc(N2CC3CCCC3C2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine?
The InChIKey is IDNGZQJLVZQIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c13-12-10(16(17)18)4-5-11(14-12)15-6-8-2-1-3-9(8)7-15/h4-5,8-9H,1-3,6-7H2,(H2,13,14).
What are the key properties of 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine?
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine has a molecular weight of 248.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-nitropyridin-2-amine is sourced from PubChem (CID 113336387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).