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

C12H14ClN5O3 — CID 91212945

IUPAC(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
SMILESCC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O3/c1-9(19)7-16-4-5-17(12(16)15-18(20)21)8-10-2-3-11(13)14-6-10/h2-3,6H,4-5,7-8H2,1H3/b15-12-
InChIKeyXJVAEPNBUBGQDA-QINSGFPZSA-N
MW311.73 g/mol
LogP0.99
Rot. Bonds5

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

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide (PubChem CID 91212945) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
PubChem CID91212945
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
SMILESCC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]
InChIInChI=1S/C12H14ClN5O3/c1-9(19)7-16-4-5-17(12(16)15-18(20)21)8-10-2-3-11(13)14-6-10/h2-3,6H,4-5,7-8H2,1H3/b15-12-
InChIKeyXJVAEPNBUBGQDA-QINSGFPZSA-N
XLogP0.99
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.99
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide (CID 91212945) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide is CC(=O)CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-].
What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is XJVAEPNBUBGQDA-QINSGFPZSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-9(19)7-16-4-5-17(12(16)15-18(20)21)8-10-2-3-11(13)14-6-10/h2-3,6H,4-5,7-8H2,1H3/b15-12-.
What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 311.73 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 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]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 91212945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).