2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine

C27H37ClN10O4 — CID 158456334

IUPAC2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine
SMILESNc1ccc(NCCN2CCCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C11H16N4O2.C11H18N4.C5H3ClN2O2/c16-15(17)10-3-4-11(13-9-10)12-5-8-14-6-1-2-7-14;12-10-3-4-11(14-9-10)13-5-8-15-6-1-2-7-15;6-5-2-1-4(3-7-5)8(9)10/h3-4,9H,1-2,5-8H2,(H,12,13);3-4,9H,1-2,5-8,12H2,(H,13,14);1-3H
InChIKeyHEPOZPVTIVVCKU-UHFFFAOYSA-N
MW601.11 g/mol
LogP4.31
Rot. Bonds10

About 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine

2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine (PubChem CID 158456334) has the molecular formula C27H37ClN10O4 and a molecular weight of 601.11 g/mol. Its IUPAC name is 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine
PubChem CID158456334
Molecular FormulaC27H37ClN10O4
Molecular Weight601.11 g/mol
Exact Mass600.27
IUPAC Name2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine
SMILESNc1ccc(NCCN2CCCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(NCCN2CCCC2)nc1
InChIInChI=1S/C11H16N4O2.C11H18N4.C5H3ClN2O2/c16-15(17)10-3-4-11(13-9-10)12-5-8-14-6-1-2-7-14;12-10-3-4-11(14-9-10)13-5-8-15-6-1-2-7-15;6-5-2-1-4(3-7-5)8(9)10/h3-4,9H,1-2,5-8H2,(H,12,13);3-4,9H,1-2,5-8,12H2,(H,13,14);1-3H
InChIKeyHEPOZPVTIVVCKU-UHFFFAOYSA-N
XLogP4.31
TPSA181.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.11
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine?
The IUPAC name of 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine (CID 158456334) is 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine.
What is the SMILES notation for 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine?
The canonical SMILES for 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine is Nc1ccc(NCCN2CCCC2)nc1.O=[N+]([O-])c1ccc(Cl)nc1.O=[N+]([O-])c1ccc(NCCN2CCCC2)nc1.
What is the InChIKey of 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine?
The InChIKey is HEPOZPVTIVVCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2.C11H18N4.C5H3ClN2O2/c16-15(17)10-3-4-11(13-9-10)12-5-8-14-6-1-2-7-14;12-10-3-4-11(14-9-10)13-5-8-15-6-1-2-7-15;6-5-2-1-4(3-7-5)8(9)10/h3-4,9H,1-2,5-8H2,(H,12,13);3-4,9H,1-2,5-8,12H2,(H,13,14);1-3H.
What are the key properties of 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine?
2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine has a molecular weight of 601.11 g/mol, XLogP of 4.31, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyridine;5-nitro-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine;2-N-(2-pyrrolidin-1-ylethyl)pyridine-2,5-diamine is sourced from PubChem (CID 158456334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).