3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine

C15H17ClN4O2 — CID 57245068

IUPAC3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine
SMILESCCC1(C(/C(Cc2ccc(Cl)nc2)=N/C)[N+](=O)[O-])C=CC=N1
InChIInChI=1S/C15H17ClN4O2/c1-3-15(7-4-8-19-15)14(20(21)22)12(17-2)9-11-5-6-13(16)18-10-11/h4-8,10,14H,3,9H2,1-2H3/b17-12+
InChIKeyMKONUDCYOGOCND-SFQUDFHCSA-N
MW320.78 g/mol
LogP2.78
Rot. Bonds6

About 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine

3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine (PubChem CID 57245068) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine
PubChem CID57245068
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine
SMILESCCC1(C(/C(Cc2ccc(Cl)nc2)=N/C)[N+](=O)[O-])C=CC=N1
InChIInChI=1S/C15H17ClN4O2/c1-3-15(7-4-8-19-15)14(20(21)22)12(17-2)9-11-5-6-13(16)18-10-11/h4-8,10,14H,3,9H2,1-2H3/b17-12+
InChIKeyMKONUDCYOGOCND-SFQUDFHCSA-N
XLogP2.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
CID 91379338
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
(E)-3-(6-chloro-3-pyridinyl)-1-nitro-N-propylprop-1-en-2-amine
CID 87286551
2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
CID 57013624
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-3-methoxy-2-nitroguanidine iodide
CID 172949655
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide
CID 136635885
3-chloro-N-[(Z)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-yl]aniline;ethane
CID 142918985
N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-1-nitrobut-1-en-2-amine
CID 58031189
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
(Z)-1-chloro-N-[(6-chloro-3-pyridinyl)methyl]-N-ethyl-2-nitroethenamine
CID 139215049

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine (CID 57245068) is 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine is CCC1(C(/C(Cc2ccc(Cl)nc2)=N/C)[N+](=O)[O-])C=CC=N1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine?
The InChIKey is MKONUDCYOGOCND-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-3-15(7-4-8-19-15)14(20(21)22)12(17-2)9-11-5-6-13(16)18-10-11/h4-8,10,14H,3,9H2,1-2H3/b17-12+.
What are the key properties of 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine?
3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine has a molecular weight of 320.78 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1-(2-ethylpyrrol-2-yl)-N-methyl-1-nitropropan-2-imine is sourced from PubChem (CID 57245068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).