6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen

C8H13N3 — CID 142943267

IUPAC6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen
SMILES[H]/N=C/C1=CN=C(C)CC=C1N.[H][H]
InChIInChI=1S/C8H11N3.H2/c1-6-2-3-8(10)7(4-9)5-11-6;/h3-5,9H,2,10H2,1H3;1H/b9-4+;
InChIKeyVWBWYCJCMHJZOY-JOKMOOFLSA-N
MW151.21 g/mol
LogP1.47
Rot. Bonds1

About 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen

6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen (PubChem CID 142943267) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen.

Molecular Properties

Compound Name6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen
PubChem CID142943267
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen
SMILES[H]/N=C/C1=CN=C(C)CC=C1N.[H][H]
InChIInChI=1S/C8H11N3.H2/c1-6-2-3-8(10)7(4-9)5-11-6;/h3-5,9H,2,10H2,1H3;1H/b9-4+;
InChIKeyVWBWYCJCMHJZOY-JOKMOOFLSA-N
XLogP1.47
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen?
The IUPAC name of 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen (CID 142943267) is 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen.
What is the SMILES notation for 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen?
The canonical SMILES for 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen is [H]/N=C/C1=CN=C(C)CC=C1N.[H][H].
What is the InChIKey of 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen?
The InChIKey is VWBWYCJCMHJZOY-JOKMOOFLSA-N. The full InChI is InChI=1S/C8H11N3.H2/c1-6-2-3-8(10)7(4-9)5-11-6;/h3-5,9H,2,10H2,1H3;1H/b9-4+;.
What are the key properties of 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen?
6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen has a molecular weight of 151.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methanimidoyl-2-methyl-3H-azepin-5-amine;molecular hydrogen is sourced from PubChem (CID 142943267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).