1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one

C14H17ClN4O3 — CID 54295305

IUPAC1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one
SMILESCCCC(=O)C(C1=NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O3/c1-2-3-11(20)13(19(21)22)14-16-6-7-18(14)9-10-4-5-12(15)17-8-10/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeySAJRPPNMDPYOQW-UHFFFAOYSA-N
MW324.77 g/mol
LogP1.96
Rot. Bonds7

About 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one

1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one (PubChem CID 54295305) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one.

Molecular Properties

Compound Name1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one
PubChem CID54295305
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one
SMILESCCCC(=O)C(C1=NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O3/c1-2-3-11(20)13(19(21)22)14-16-6-7-18(14)9-10-4-5-12(15)17-8-10/h4-5,8,13H,2-3,6-7,9H2,1H3
InChIKeySAJRPPNMDPYOQW-UHFFFAOYSA-N
XLogP1.96
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945
N-[[[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-nitromethylidene]amino]-5-nitrofuran-2-amine
CID 163555602
2-chloro-5-[[2-[(E)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
CID 59590450
N-chloro-1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-amine
CID 162345034
2-chloro-5-[[2-[2-(furan-3-yl)-1-nitroethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine
CID 74429354
2-chloro-5-[[2-[(Z)-1-nitro-2-thiophen-2-ylethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine;hydrochloride
CID 25208380
(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
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
2-chloro-5-[[2-[(Z)-1-nitro-2-(5-nitrofuran-2-yl)ethenyl]-4,5-dihydroimidazol-1-yl]methyl]pyridine;hydrochloride
CID 25208376

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one?
The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one (CID 54295305) is 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one.
What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one?
The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one is CCCC(=O)C(C1=NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-].
What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one?
The InChIKey is SAJRPPNMDPYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O3/c1-2-3-11(20)13(19(21)22)14-16-6-7-18(14)9-10-4-5-12(15)17-8-10/h4-5,8,13H,2-3,6-7,9H2,1H3.
What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one?
1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one has a molecular weight of 324.77 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]-1-nitropentan-2-one is sourced from PubChem (CID 54295305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).