(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one

C9H13N3O — CID 144593075

IUPAC(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one
SMILESC/C=C1/C=NC(N)C(=O)N/C1=C/C
InChIInChI=1S/C9H13N3O/c1-3-6-5-11-8(10)9(13)12-7(6)4-2/h3-5,8H,10H2,1-2H3,(H,12,13)/b6-3-,7-4+
InChIKeyTTYHCCCZVWZTNR-UCZKPGLMSA-N
MW179.22 g/mol
LogP0.32
Rot. Bonds

About (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one

(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one (PubChem CID 144593075) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one.

Molecular Properties

Compound Name(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one
PubChem CID144593075
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one
SMILESC/C=C1/C=NC(N)C(=O)N/C1=C/C
InChIInChI=1S/C9H13N3O/c1-3-6-5-11-8(10)9(13)12-7(6)4-2/h3-5,8H,10H2,1-2H3,(H,12,13)/b6-3-,7-4+
InChIKeyTTYHCCCZVWZTNR-UCZKPGLMSA-N
XLogP0.32
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one?
The IUPAC name of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one (CID 144593075) is (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one.
What is the SMILES notation for (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one?
The canonical SMILES for (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one is C/C=C1/C=NC(N)C(=O)N/C1=C/C.
What is the InChIKey of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one?
The InChIKey is TTYHCCCZVWZTNR-UCZKPGLMSA-N. The full InChI is InChI=1S/C9H13N3O/c1-3-6-5-11-8(10)9(13)12-7(6)4-2/h3-5,8H,10H2,1-2H3,(H,12,13)/b6-3-,7-4+.
What are the key properties of (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one?
(5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.32, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-2-amino-5,6-di(ethylidene)-2H-1,4-diazepin-3-one is sourced from PubChem (CID 144593075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).