2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide

C8H14N4O3 — CID 166571946

IUPAC2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)(C)/N=C/C=C(\N)[N+](=O)[O-]
InChIInChI=1S/C8H14N4O3/c1-8(2,7(13)10-3)11-5-4-6(9)12(14)15/h4-5H,9H2,1-3H3,(H,10,13)/b6-4+,11-5+
InChIKeyXPJGHSUSZSXURJ-KGUOMNFLSA-N
MW214.22 g/mol
LogP-0.34
Rot. Bonds4

About 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide

2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide (PubChem CID 166571946) has the molecular formula C8H14N4O3 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide
PubChem CID166571946
Molecular FormulaC8H14N4O3
Molecular Weight214.22 g/mol
Exact Mass214.11
IUPAC Name2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)(C)/N=C/C=C(\N)[N+](=O)[O-]
InChIInChI=1S/C8H14N4O3/c1-8(2,7(13)10-3)11-5-4-6(9)12(14)15/h4-5H,9H2,1-3H3,(H,10,13)/b6-4+,11-5+
InChIKeyXPJGHSUSZSXURJ-KGUOMNFLSA-N
XLogP-0.34
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide?
The IUPAC name of 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide (CID 166571946) is 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide is CNC(=O)C(C)(C)/N=C/C=C(\N)[N+](=O)[O-].
What is the InChIKey of 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide?
The InChIKey is XPJGHSUSZSXURJ-KGUOMNFLSA-N. The full InChI is InChI=1S/C8H14N4O3/c1-8(2,7(13)10-3)11-5-4-6(9)12(14)15/h4-5H,9H2,1-3H3,(H,10,13)/b6-4+,11-5+.
What are the key properties of 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide?
2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide has a molecular weight of 214.22 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-amino-3-nitroprop-2-enylidene]amino]-N,2-dimethylpropanamide is sourced from PubChem (CID 166571946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).