(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol

C4H7N3O3 — CID 166571988

IUPAC(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol
SMILES[H]/N=C(/C=C(\N)[N+](=O)[O-])CO
InChIInChI=1S/C4H7N3O3/c5-3(2-8)1-4(6)7(9)10/h1,5,8H,2,6H2/b4-1+,5-3-
InChIKeyRODLFLBRZCANFX-BLCIPHMKSA-N
MW145.12 g/mol
LogP-0.92
Rot. Bonds3

About (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol

(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol (PubChem CID 166571988) has the molecular formula C4H7N3O3 and a molecular weight of 145.12 g/mol. Its IUPAC name is (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol.

Molecular Properties

Compound Name(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol
PubChem CID166571988
Molecular FormulaC4H7N3O3
Molecular Weight145.12 g/mol
Exact Mass145.05
IUPAC Name(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol
SMILES[H]/N=C(/C=C(\N)[N+](=O)[O-])CO
InChIInChI=1S/C4H7N3O3/c5-3(2-8)1-4(6)7(9)10/h1,5,8H,2,6H2/b4-1+,5-3-
InChIKeyRODLFLBRZCANFX-BLCIPHMKSA-N
XLogP-0.92
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.12
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-N-oxido-N-oxomethanimidamide
CID 54476770
6,6-dinitrohexa-3,5-dienimidamide
CID 91235769
N'-methyl-3-methylimino-1-nitrobut-1-ene-1,4-diamine
CID 163949914
3-imino-1-nitroprop-1-ene-1,2-diamine
CID 173484324
1-[oxido(oxo)(15N)(15N)azaniumyl]guanidine
CID 135467050
azane;guanidine;bis(nitric acid)
CID 174540476
1-nitroethanimine
CID 54158786
4-imino-1,5-dimethoxypent-2-en-2-amine
CID 57357519
2-iminopent-3-ene-1,4-diamine
CID 147865481
silver;ethane-1,2-diol;nitrate
CID 87126324
amino nitrate;guanidine
CID 87093007
2-aminoethanol;bis(nitric acid)
CID 22257240

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol?
The IUPAC name of (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol (CID 166571988) is (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol.
What is the SMILES notation for (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol?
The canonical SMILES for (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol is [H]/N=C(/C=C(\N)[N+](=O)[O-])CO.
What is the InChIKey of (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol?
The InChIKey is RODLFLBRZCANFX-BLCIPHMKSA-N. The full InChI is InChI=1S/C4H7N3O3/c5-3(2-8)1-4(6)7(9)10/h1,5,8H,2,6H2/b4-1+,5-3-.
What are the key properties of (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol?
(E)-4-amino-2-imino-4-nitrobut-3-en-1-ol has a molecular weight of 145.12 g/mol, XLogP of -0.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-2-imino-4-nitrobut-3-en-1-ol is sourced from PubChem (CID 166571988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).