2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide

C12H13N5 — CID 123974787

IUPAC2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
SMILES[H]/N=C(\N)CN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C
InChIInChI=1S/C12H13N5/c1-8-5-10(12(15-3)16-4)6-9(2)17(8)7-11(13)14/h5-6H,7H2,1-2H3,(H3,13,14)
InChIKeyLOFZYBYUMNJBLS-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.10
Rot. Bonds2

About 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide

2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide (PubChem CID 123974787) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide.

Molecular Properties

Compound Name2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
PubChem CID123974787
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide
SMILES[H]/N=C(\N)CN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C
InChIInChI=1S/C12H13N5/c1-8-5-10(12(15-3)16-4)6-9(2)17(8)7-11(13)14/h5-6H,7H2,1-2H3,(H3,13,14)
InChIKeyLOFZYBYUMNJBLS-UHFFFAOYSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine
CID 59012831
2-[2-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]guanidine
CID 59012853
N'-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]ethanimidamide
CID 59012881
Diaminomethylidene-[2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethyl]azanium
CID 135992778
[1-Amino-2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethylidene]azanium
CID 137061460
[1-Amino-4-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butylidene]azanium
CID 137100730
N,N,4-trimethyl-1,2-dihydropyridine-6-carboximidamide
CID 142175159
4-[4-(Diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]butanimidamide
CID 123445898
2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide
CID 142912091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide?
The IUPAC name of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide (CID 123974787) is 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide.
What is the SMILES notation for 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide?
The canonical SMILES for 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide is [H]/N=C(\N)CN1C(C)=CC(=C([N+]#[C-])[N+]#[C-])C=C1C.
What is the InChIKey of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide?
The InChIKey is LOFZYBYUMNJBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-8-5-10(12(15-3)16-4)6-9(2)17(8)7-11(13)14/h5-6H,7H2,1-2H3,(H3,13,14).
What are the key properties of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide?
2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide has a molecular weight of 227.27 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanimidamide is sourced from PubChem (CID 123974787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).