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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Related Compounds

[4-[(5-chloro-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamic acid
CID 170347516
5-chloro-3-nitro-N-(3-tricyclo[3.2.1.02,4]octanyl)pyridin-2-amine
CID 103821473
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
(5-hydroxy-2-adamantyl) (3R)-3-[(5-chloro-3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 58171537
4-[(5-bromo-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylic acid
CID 68730858
5-chloro-N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-nitropyridin-2-amine
CID 133480750
N-(4-fluoro-3-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43719255
N'-(5-chloro-3-nitro-2-pyridinyl)-1-cyclopropylethane-1,2-diamine
CID 115301549
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
N-cycloheptyl-3,5-dinitropyridin-2-amine
CID 71836620
N-(2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222290
4-N-(5-bromo-3-nitro-2-pyridinyl)-1-N-methylcyclohexane-1,4-diamine
CID 79110639

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).