5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine

C12H17ClN4O2 — CID 99815855

IUPAC5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine
SMILESCC(C)N1CC[C@H](Nc2ncc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H17ClN4O2/c1-8(2)16-4-3-10(7-16)15-12-11(17(18)19)5-9(13)6-14-12/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyLLBLDHQURGWNQY-JTQLQIEISA-N
MW284.75 g/mol
LogP2.54
Rot. Bonds4

About 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine

5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine (PubChem CID 99815855) has the molecular formula C12H17ClN4O2 and a molecular weight of 284.75 g/mol. Its IUPAC name is 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine
PubChem CID99815855
Molecular FormulaC12H17ClN4O2
Molecular Weight284.75 g/mol
Exact Mass284.10
IUPAC Name5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine
SMILESCC(C)N1CC[C@H](Nc2ncc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H17ClN4O2/c1-8(2)16-4-3-10(7-16)15-12-11(17(18)19)5-9(13)6-14-12/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyLLBLDHQURGWNQY-JTQLQIEISA-N
XLogP2.54
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 52.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine?
The IUPAC name of 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine (CID 99815855) is 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine?
The canonical SMILES for 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine is CC(C)N1CC[C@H](Nc2ncc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine?
The InChIKey is LLBLDHQURGWNQY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17ClN4O2/c1-8(2)16-4-3-10(7-16)15-12-11(17(18)19)5-9(13)6-14-12/h5-6,8,10H,3-4,7H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine?
5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine has a molecular weight of 284.75 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-nitro-N-[(3S)-1-propan-2-ylpyrrolidin-3-yl]pyridin-2-amine is sourced from PubChem (CID 99815855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).