(Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one

C9H16N4O — CID 168960987

IUPAC(Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
SMILESCN(N)/C=C(\N)C(=O)N1CC2CC2C1
InChIInChI=1S/C9H16N4O/c1-12(11)5-8(10)9(14)13-3-6-2-7(6)4-13/h5-7H,2-4,10-11H2,1H3/b8-5-
InChIKeyNSFRDWOAJUOBGZ-YVMONPNESA-N
MW196.25 g/mol
LogP-0.93
Rot. Bonds2

About (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one

(Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one (PubChem CID 168960987) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
PubChem CID168960987
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC Name(Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
SMILESCN(N)/C=C(\N)C(=O)N1CC2CC2C1
InChIInChI=1S/C9H16N4O/c1-12(11)5-8(10)9(14)13-3-6-2-7(6)4-13/h5-7H,2-4,10-11H2,1H3/b8-5-
InChIKeyNSFRDWOAJUOBGZ-YVMONPNESA-N
XLogP-0.93
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one (CID 168960987) is (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one is CN(N)/C=C(\N)C(=O)N1CC2CC2C1.
What is the InChIKey of (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
The InChIKey is NSFRDWOAJUOBGZ-YVMONPNESA-N. The full InChI is InChI=1S/C9H16N4O/c1-12(11)5-8(10)9(14)13-3-6-2-7(6)4-13/h5-7H,2-4,10-11H2,1H3/b8-5-.
What are the key properties of (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one?
(Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of -0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino(methyl)amino]-1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 168960987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).