(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal

C22H24Cl2N8O6 — CID 159107071

IUPAC(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal
SMILESCN/C(=C(/C=O)[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.O=C/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O3.C11H13ClN4O3/c12-10-2-1-8(5-14-10)6-15-4-3-13-11(15)9(7-17)16(18)19;1-13-11(9(7-17)16(18)19)15(2)6-8-3-4-10(12)14-5-8/h1-2,5,7,13H,3-4,6H2;3-5,7,13H,6H2,1-2H3/b2*11-9+
InChIKeyKEAFAJYTPIWBLL-YBLOMHCGSA-N
MW567.39 g/mol
LogP1.82
Rot. Bonds10

About (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal

(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal (PubChem CID 159107071) has the molecular formula C22H24Cl2N8O6 and a molecular weight of 567.39 g/mol. Its IUPAC name is (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal.

Molecular Properties

Compound Name(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal
PubChem CID159107071
Molecular FormulaC22H24Cl2N8O6
Molecular Weight567.39 g/mol
Exact Mass566.12
IUPAC Name(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal
SMILESCN/C(=C(/C=O)[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.O=C/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C11H11ClN4O3.C11H13ClN4O3/c12-10-2-1-8(5-14-10)6-15-4-3-13-11(15)9(7-17)16(18)19;1-13-11(9(7-17)16(18)19)15(2)6-8-3-4-10(12)14-5-8/h1-2,5,7,13H,3-4,6H2;3-5,7,13H,6H2,1-2H3/b2*11-9+
InChIKeyKEAFAJYTPIWBLL-YBLOMHCGSA-N
XLogP1.82
TPSA176.74 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal?
The IUPAC name of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal (CID 159107071) is (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal.
What is the SMILES notation for (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal?
The canonical SMILES for (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal is CN/C(=C(/C=O)[N+](=O)[O-])N(C)Cc1ccc(Cl)nc1.O=C/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-].
What is the InChIKey of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal?
The InChIKey is KEAFAJYTPIWBLL-YBLOMHCGSA-N. The full InChI is InChI=1S/C11H11ClN4O3.C11H13ClN4O3/c12-10-2-1-8(5-14-10)6-15-4-3-13-11(15)9(7-17)16(18)19;1-13-11(9(7-17)16(18)19)15(2)6-8-3-4-10(12)14-5-8/h1-2,5,7,13H,3-4,6H2;3-5,7,13H,6H2,1-2H3/b2*11-9+.
What are the key properties of (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal?
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal has a molecular weight of 567.39 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde;(E)-3-[(6-chloro-3-pyridinyl)methyl-methylamino]-3-(methylamino)-2-nitroprop-2-enal is sourced from PubChem (CID 159107071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).