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

C12H16ClN5O2 — CID 15065926

IUPAC(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide
SMILESCCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]
InChIInChI=1S/C12H16ClN5O2/c1-2-5-16-6-7-17(12(16)15-18(19)20)9-10-3-4-11(13)14-8-10/h3-4,8H,2,5-7,9H2,1H3/b15-12+
InChIKeyWKARNRMSBPAFQN-NTCAYCPXSA-N
MW297.75 g/mol
LogP1.81
Rot. Bonds5

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

(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide (PubChem CID 15065926) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide
PubChem CID15065926
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide
SMILESCCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]
InChIInChI=1S/C12H16ClN5O2/c1-2-5-16-6-7-17(12(16)15-18(19)20)9-10-3-4-11(13)14-8-10/h3-4,8H,2,5-7,9H2,1H3/b15-12+
InChIKeyWKARNRMSBPAFQN-NTCAYCPXSA-N
XLogP1.81
TPSA74.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-propylimidazolidin-2-ylidene]nitramide?
The IUPAC name of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide (CID 15065926) is (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide?
The canonical SMILES for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide is CCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-].
What is the InChIKey of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide?
The InChIKey is WKARNRMSBPAFQN-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-2-5-16-6-7-17(12(16)15-18(19)20)9-10-3-4-11(13)14-8-10/h3-4,8H,2,5-7,9H2,1H3/b15-12+.
What are the key properties of (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide?
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide has a molecular weight of 297.75 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-propylimidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 15065926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).