2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile

C8H16N8O2 — CID 157354439

IUPAC2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile
SMILESN#CCNCC#N.N/C(CNC/C(N)=N\O)=N\O
InChIInChI=1S/C4H11N5O2.C4H5N3/c5-3(8-10)1-7-2-4(6)9-11;5-1-3-7-4-2-6/h7,10-11H,1-2H2,(H2,5,8)(H2,6,9);7H,3-4H2
InChIKeyBHXMDBCBWVRGQS-UHFFFAOYSA-N
MW256.27 g/mol
LogP-2.31
Rot. Bonds6

About 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile

2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile (PubChem CID 157354439) has the molecular formula C8H16N8O2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile.

Molecular Properties

Compound Name2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile
PubChem CID157354439
Molecular FormulaC8H16N8O2
Molecular Weight256.27 g/mol
Exact Mass256.14
IUPAC Name2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile
SMILESN#CCNCC#N.N/C(CNC/C(N)=N\O)=N\O
InChIInChI=1S/C4H11N5O2.C4H5N3/c5-3(8-10)1-7-2-4(6)9-11;5-1-3-7-4-2-6/h7,10-11H,1-2H2,(H2,5,8)(H2,6,9);7H,3-4H2
InChIKeyBHXMDBCBWVRGQS-UHFFFAOYSA-N
XLogP-2.31
TPSA188.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.27
LogP ≤ 5-2.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

hydroxylamine;N'-hydroxy-2-(methylamino)ethanimidamide;2-(methylamino)acetonitrile;phosphane
CID 172987317
2-[(2-amino-2-hydroxyiminoethyl)amino]acetamide
CID 77027895
N'-hydroxy-2-(propylamino)ethanimidamide
CID 60711995
2-(2,2-difluoroethylamino)-N'-hydroxyethanimidamide
CID 115407292
N'-hydroxy-2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]ethanimidamide
CID 77056852
2-(tert-butylamino)-N'-hydroxyethanimidamide
CID 60718842
N'-hydroxy-2-[(1-hydroxycycloheptyl)methylamino]ethanimidamide
CID 77056758
1-N',3-N'-dihydroxypropanediimidamide
CID 59593648
(3Z)-3-amino-3-hydroxyiminopropanamide;2-cyanoacetamide
CID 172963608
2-(aminomethylamino)acetonitrile
CID 54405021
acetonitrile;N'-hydroxybutanimidamide
CID 159901217
2-[(2-chloro-6-methoxyphenyl)methylamino]-N'-hydroxyethanimidamide
CID 103292703

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile?
The IUPAC name of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile (CID 157354439) is 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile.
What is the SMILES notation for 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile?
The canonical SMILES for 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile is N#CCNCC#N.N/C(CNC/C(N)=N\O)=N\O.
What is the InChIKey of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile?
The InChIKey is BHXMDBCBWVRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N5O2.C4H5N3/c5-3(8-10)1-7-2-4(6)9-11;5-1-3-7-4-2-6/h7,10-11H,1-2H2,(H2,5,8)(H2,6,9);7H,3-4H2.
What are the key properties of 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile?
2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile has a molecular weight of 256.27 g/mol, XLogP of -2.31, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-amino-2-hydroxyiminoethyl]amino]-N'-hydroxyethanimidamide;2-(cyanomethylamino)acetonitrile is sourced from PubChem (CID 157354439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).