5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine

C11H16ClN5O2 — CID 156697251

IUPAC5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine
SMILESCN1CCC[C@@H](Nc2c(Cl)cnc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H16ClN5O2/c1-16-4-2-3-7(6-16)15-9-8(12)5-14-11(13)10(9)17(18)19/h5,7H,2-4,6H2,1H3,(H3,13,14,15)/t7-/m1/s1
InChIKeyBERSWHHHCXPCHM-SSDOTTSWSA-N
MW285.74 g/mol
LogP1.73
Rot. Bonds3

About 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine

5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine (PubChem CID 156697251) has the molecular formula C11H16ClN5O2 and a molecular weight of 285.74 g/mol. Its IUPAC name is 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine
PubChem CID156697251
Molecular FormulaC11H16ClN5O2
Molecular Weight285.74 g/mol
Exact Mass285.10
IUPAC Name5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine
SMILESCN1CCC[C@@H](Nc2c(Cl)cnc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C11H16ClN5O2/c1-16-4-2-3-7(6-16)15-9-8(12)5-14-11(13)10(9)17(18)19/h5,7H,2-4,6H2,1H3,(H3,13,14,15)/t7-/m1/s1
InChIKeyBERSWHHHCXPCHM-SSDOTTSWSA-N
XLogP1.73
TPSA97.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.74
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine (CID 156697251) is 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine is CN1CCC[C@@H](Nc2c(Cl)cnc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine?
The InChIKey is BERSWHHHCXPCHM-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H16ClN5O2/c1-16-4-2-3-7(6-16)15-9-8(12)5-14-11(13)10(9)17(18)19/h5,7H,2-4,6H2,1H3,(H3,13,14,15)/t7-/m1/s1.
What are the key properties of 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine?
5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine has a molecular weight of 285.74 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[(3R)-1-methylpiperidin-3-yl]-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 156697251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).