2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine

C45H47ClN12O9 — CID 162020661

IUPAC2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine
SMILESNC1CCN(c2ncccc2[N+](=O)[O-])C1.NC1CCNC1.O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C18H16N4O3.C9H12N4O2.C9H6O2.C5H3ClN2O2.C4H10N2/c23-17(9-8-14-5-2-1-3-6-14)20-15-10-12-21(13-15)18-16(22(24)25)7-4-11-19-18;10-7-3-5-12(6-7)9-8(13(14)15)2-1-4-11-9;10-9(11)7-6-8-4-2-1-3-5-8;6-5-4(8(9)10)2-1-3-7-5;5-4-1-2-6-3-4/h1-7,11,15H,10,12-13H2,(H,20,23);1-2,4,7H,3,5-6,10H2;1-5H,(H,10,11);1-3H;4,6H,1-3,5H2
InChIKeyYURYWKNQVFYQRC-UHFFFAOYSA-N
MW935.40 g/mol
LogP4.34
Rot. Bonds6

About 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine

2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine (PubChem CID 162020661) has the molecular formula C45H47ClN12O9 and a molecular weight of 935.40 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine.

Molecular Properties

Compound Name2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine
PubChem CID162020661
Molecular FormulaC45H47ClN12O9
Molecular Weight935.40 g/mol
Exact Mass934.33
IUPAC Name2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine
SMILESNC1CCN(c2ncccc2[N+](=O)[O-])C1.NC1CCNC1.O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C18H16N4O3.C9H12N4O2.C9H6O2.C5H3ClN2O2.C4H10N2/c23-17(9-8-14-5-2-1-3-6-14)20-15-10-12-21(13-15)18-16(22(24)25)7-4-11-19-18;10-7-3-5-12(6-7)9-8(13(14)15)2-1-4-11-9;10-9(11)7-6-8-4-2-1-3-5-8;6-5-4(8(9)10)2-1-3-7-5;5-4-1-2-6-3-4/h1-7,11,15H,10,12-13H2,(H,20,23);1-2,4,7H,3,5-6,10H2;1-5H,(H,10,11);1-3H;4,6H,1-3,5H2
InChIKeyYURYWKNQVFYQRC-UHFFFAOYSA-N
XLogP4.34
TPSA305.04 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.40
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine?
The IUPAC name of 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine (CID 162020661) is 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine.
What is the SMILES notation for 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine?
The canonical SMILES for 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine is NC1CCN(c2ncccc2[N+](=O)[O-])C1.NC1CCNC1.O=C(C#Cc1ccccc1)NC1CCN(c2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine?
The InChIKey is YURYWKNQVFYQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3.C9H12N4O2.C9H6O2.C5H3ClN2O2.C4H10N2/c23-17(9-8-14-5-2-1-3-6-14)20-15-10-12-21(13-15)18-16(22(24)25)7-4-11-19-18;10-7-3-5-12(6-7)9-8(13(14)15)2-1-4-11-9;10-9(11)7-6-8-4-2-1-3-5-8;6-5-4(8(9)10)2-1-3-7-5;5-4-1-2-6-3-4/h1-7,11,15H,10,12-13H2,(H,20,23);1-2,4,7H,3,5-6,10H2;1-5H,(H,10,11);1-3H;4,6H,1-3,5H2.
What are the key properties of 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine?
2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine has a molecular weight of 935.40 g/mol, XLogP of 4.34, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine is sourced from PubChem (CID 162020661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).