2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine

C12H15ClN4O2 — CID 101135006

IUPAC2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
SMILESCCN1CCN(Cc2ccc(Cl)nc2)/C1=C/[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O2/c1-2-15-5-6-16(12(15)9-17(18)19)8-10-3-4-11(13)14-7-10/h3-4,7,9H,2,5-6,8H2,1H3/b12-9+
InChIKeyIJFAXVKQQQNRBY-FMIVXFBMSA-N
MW282.73 g/mol
LogP1.95
Rot. Bonds4

About 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine

2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine (PubChem CID 101135006) has the molecular formula C12H15ClN4O2 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
PubChem CID101135006
Molecular FormulaC12H15ClN4O2
Molecular Weight282.73 g/mol
Exact Mass282.09
IUPAC Name2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
SMILESCCN1CCN(Cc2ccc(Cl)nc2)/C1=C/[N+](=O)[O-]
InChIInChI=1S/C12H15ClN4O2/c1-2-15-5-6-16(12(15)9-17(18)19)8-10-3-4-11(13)14-7-10/h3-4,7,9H,2,5-6,8H2,1H3/b12-9+
InChIKeyIJFAXVKQQQNRBY-FMIVXFBMSA-N
XLogP1.95
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.95
H-Bond Donors ≤ 50
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

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
(5R,7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 122369895
1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one
CID 54295305
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-5-propoxy-7-propyl-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 44571986
(7R)-1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 172825826
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
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
1-[(6-chloro-3-pyridinyl)methyl]-3-nitro-5-propyl-1,3,5-triazinane;methanamine
CID 21251678
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
1-[(6-chloro-3-pyridinyl)methyl]-7-methyl-8-nitro-5-prop-2-enoxy-3,5,6,7-tetrahydro-2H-imidazo[1,2-a]pyridine
CID 44571883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine?
The IUPAC name of 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine (CID 101135006) is 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine?
The canonical SMILES for 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine is CCN1CCN(Cc2ccc(Cl)nc2)/C1=C/[N+](=O)[O-].
What is the InChIKey of 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine?
The InChIKey is IJFAXVKQQQNRBY-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H15ClN4O2/c1-2-15-5-6-16(12(15)9-17(18)19)8-10-3-4-11(13)14-7-10/h3-4,7,9H,2,5-6,8H2,1H3/b12-9+.
What are the key properties of 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine?
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine has a molecular weight of 282.73 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 101135006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).