(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one

C12H16ClN5O3 — CID 136598165

IUPAC(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
SMILESCC(C)=O.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClN5O2.C3H6O/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17;1-3(2)4/h1-2,5H,3-4,6H2,(H,11,13);1-2H3
InChIKeyNFIXDHLVVBCMNX-UHFFFAOYSA-N
MW313.75 g/mol
LogP1.28
Rot. Bonds3

About (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one (PubChem CID 136598165) has the molecular formula C12H16ClN5O3 and a molecular weight of 313.75 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one.

Molecular Properties

Compound Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
PubChem CID136598165
Molecular FormulaC12H16ClN5O3
Molecular Weight313.75 g/mol
Exact Mass313.09
IUPAC Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
SMILESCC(C)=O.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C9H10ClN5O2.C3H6O/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17;1-3(2)4/h1-2,5H,3-4,6H2,(H,11,13);1-2H3
InChIKeyNFIXDHLVVBCMNX-UHFFFAOYSA-N
XLogP1.28
TPSA100.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.75
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'N-nitroso', '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]-4,4,5,5-tetradeuterioimidazolidin-2-ylidene]nitramide
CID 137183220
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;3-[(6-chloro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
CID 135765294
(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]-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
CID 135778493
N-[1-[(6-chloro-3-pyridinyl)methylsulfonyl]imidazolidin-2-ylidene]nitramide
CID 173380317
N-[1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-1,3,5-triazinan-2-ylidene]nitramide
CID 54357438
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-5-prop-2-enyl-1,3,5-triazinan-2-ylidene]nitramide
CID 135686632
(NZ)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(methoxymethyl)imidazolidin-2-ylidene]nitramide
CID 15065931
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
CID 136664434
N-[1-[(6-chloro-3-pyridinyl)methyl]-4-ethoxyimidazolidin-2-ylidene]nitramide
CID 152747490
2-chloro-5-[[(2Z)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)imidazolidin-1-yl]methyl]pyridine
CID 10293375
2-chloro-5-[[(2E)-3-ethyl-2-(nitromethylidene)imidazolidin-1-yl]methyl]pyridine
CID 101135006

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one?
The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one (CID 136598165) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one.
What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one?
The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one is CC(C)=O.O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one?
The InChIKey is NFIXDHLVVBCMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O2.C3H6O/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17;1-3(2)4/h1-2,5H,3-4,6H2,(H,11,13);1-2H3.
What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one?
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one has a molecular weight of 313.75 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one is sourced from PubChem (CID 136598165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).