2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine

C42H66ClN9O7 — CID 158370654

IUPAC2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine
SMILESCC(C)(C)OC1CCN(c2ncccc2N)CC1.CC(C)(C)OC1CCN(c2ncccc2[N+](=O)[O-])CC1.CC(C)(C)OC1CCNCC1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C14H21N3O3.C14H23N3O.C9H19NO.C5H3ClN2O2/c1-14(2,3)20-11-6-9-16(10-7-11)13-12(17(18)19)5-4-8-15-13;1-14(2,3)18-11-6-9-17(10-7-11)13-12(15)5-4-8-16-13;1-9(2,3)11-8-4-6-10-7-5-8;6-5-4(8(9)10)2-1-3-7-5/h4-5,8,11H,6-7,9-10H2,1-3H3;4-5,8,11H,6-7,9-10,15H2,1-3H3;8,10H,4-7H2,1-3H3;1-3H
InChIKeyGUOLERFMIPQERV-UHFFFAOYSA-N
MW844.50 g/mol
LogP8.42
Rot. Bonds7

About 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine

2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine (PubChem CID 158370654) has the molecular formula C42H66ClN9O7 and a molecular weight of 844.50 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine
PubChem CID158370654
Molecular FormulaC42H66ClN9O7
Molecular Weight844.50 g/mol
Exact Mass843.48
IUPAC Name2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine
SMILESCC(C)(C)OC1CCN(c2ncccc2N)CC1.CC(C)(C)OC1CCN(c2ncccc2[N+](=O)[O-])CC1.CC(C)(C)OC1CCNCC1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C14H21N3O3.C14H23N3O.C9H19NO.C5H3ClN2O2/c1-14(2,3)20-11-6-9-16(10-7-11)13-12(17(18)19)5-4-8-15-13;1-14(2,3)18-11-6-9-17(10-7-11)13-12(15)5-4-8-16-13;1-9(2,3)11-8-4-6-10-7-5-8;6-5-4(8(9)10)2-1-3-7-5/h4-5,8,11H,6-7,9-10H2,1-3H3;4-5,8,11H,6-7,9-10,15H2,1-3H3;8,10H,4-7H2,1-3H3;1-3H
InChIKeyGUOLERFMIPQERV-UHFFFAOYSA-N
XLogP8.42
TPSA197.17 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.50
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine?
The IUPAC name of 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine (CID 158370654) is 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine.
What is the SMILES notation for 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine?
The canonical SMILES for 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine is CC(C)(C)OC1CCN(c2ncccc2N)CC1.CC(C)(C)OC1CCN(c2ncccc2[N+](=O)[O-])CC1.CC(C)(C)OC1CCNCC1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine?
The InChIKey is GUOLERFMIPQERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.C14H23N3O.C9H19NO.C5H3ClN2O2/c1-14(2,3)20-11-6-9-16(10-7-11)13-12(17(18)19)5-4-8-15-13;1-14(2,3)18-11-6-9-17(10-7-11)13-12(15)5-4-8-16-13;1-9(2,3)11-8-4-6-10-7-5-8;6-5-4(8(9)10)2-1-3-7-5/h4-5,8,11H,6-7,9-10H2,1-3H3;4-5,8,11H,6-7,9-10,15H2,1-3H3;8,10H,4-7H2,1-3H3;1-3H.
What are the key properties of 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine?
2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine has a molecular weight of 844.50 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;4-[(2-methylpropan-2-yl)oxy]piperidine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-3-nitropyridine;2-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]pyridin-3-amine is sourced from PubChem (CID 158370654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).