2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine

C12H10Cl4N4O2 — CID 10293375

IUPAC2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1/NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H10Cl4N4O2/c13-8-2-1-7(5-18-8)6-19-4-3-17-12(19)10(20(21)22)9(14)11(15)16/h1-2,5,17H,3-4,6H2/b12-10-
InChIKeyBPAVOPNGLGBZLI-BENRWUELSA-N
MW384.05 g/mol
LogP3.47
Rot. Bonds4

About 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine

2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine (PubChem CID 10293375) has the molecular formula C12H10Cl4N4O2 and a molecular weight of 384.05 g/mol. Its IUPAC name is 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
PubChem CID10293375
Molecular FormulaC12H10Cl4N4O2
Molecular Weight384.05 g/mol
Exact Mass381.96
IUPAC Name2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
SMILESO=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1/NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C12H10Cl4N4O2/c13-8-2-1-7(5-18-8)6-19-4-3-17-12(19)10(20(21)22)9(14)11(15)16/h1-2,5,17H,3-4,6H2/b12-10-
InChIKeyBPAVOPNGLGBZLI-BENRWUELSA-N
XLogP3.47
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.05
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

1-benzyl-4-[1,1-dichloro-3-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-3-nitroprop-1-en-2-yl]piperazine
CID 3507049
1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol
CID 173355311
2-chloro-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine;(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-nitroacetaldehyde
CID 159475040
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(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
ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 3471874
(2Z)-1-methyl-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidine
CID 6030481
2-chloro-5-[[2-[(1Z,4Z)-5-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-yl]-1,5-dinitropenta-1,4-dienyl]imidazolidin-1-yl]methyl]pyridine
CID 141227600
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
1,7-bis[(6-chloro-3-pyridinyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102314847
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
(2E)-2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]acetonitrile
CID 58496252

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine (CID 10293375) is 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine is O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C1/NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine?
The InChIKey is BPAVOPNGLGBZLI-BENRWUELSA-N. The full InChI is InChI=1S/C12H10Cl4N4O2/c13-8-2-1-7(5-18-8)6-19-4-3-17-12(19)10(20(21)22)9(14)11(15)16/h1-2,5,17H,3-4,6H2/b12-10-.
What are the key properties of 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine?
2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine has a molecular weight of 384.05 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 10293375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).