diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate

C14H14N4O8 — CID 159438211

IUPACdiamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
SMILESNOC(=O)C(=Cc1ccc(C=C(C(=O)ON)C(=O)ON)cc1)C(=O)ON
InChIInChI=1S/C14H14N4O8/c15-23-11(19)9(12(20)24-16)5-7-1-2-8(4-3-7)6-10(13(21)25-17)14(22)26-18/h1-6H,15-18H2
InChIKeyLRVNWYIJCWVFKU-UHFFFAOYSA-N
MW366.29 g/mol
LogP-1.88
Rot. Bonds6

About diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate

diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate (PubChem CID 159438211) has the molecular formula C14H14N4O8 and a molecular weight of 366.29 g/mol. Its IUPAC name is diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate.

Molecular Properties

Compound Namediamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
PubChem CID159438211
Molecular FormulaC14H14N4O8
Molecular Weight366.29 g/mol
Exact Mass366.08
IUPAC Namediamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate
SMILESNOC(=O)C(=Cc1ccc(C=C(C(=O)ON)C(=O)ON)cc1)C(=O)ON
InChIInChI=1S/C14H14N4O8/c15-23-11(19)9(12(20)24-16)5-7-1-2-8(4-3-7)6-10(13(21)25-17)14(22)26-18/h1-6H,15-18H2
InChIKeyLRVNWYIJCWVFKU-UHFFFAOYSA-N
XLogP-1.88
TPSA209.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.29
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate with MolForge

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Related Compounds

dimethyl 2-[(4-methylphenyl)methylidene]propanedioate
CID 12501489
ditert-butyl 2-[(4-aminophenyl)methylidene]propanedioate
CID 89047288
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
CID 170549900
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
dimethyl 2-(pyridin-4-ylmethylidene)propanedioate
CID 12057009
4-(3-butoxy-2-butoxycarbonyl-3-oxoprop-1-enyl)benzoic acid
CID 43836006
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
2-O-amino 1-O-(2-phenylethenyl) oxalate
CID 174927397
dimethyl 2-[[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methylidene]propanedioate
CID 102189234
(Z,2Z)-2-benzylidene-4-phenyl-3-phenylmethoxycarbonylbut-3-enoic acid
CID 6916903

Frequently Asked Questions

What is the IUPAC name of diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate?
The IUPAC name of diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate (CID 159438211) is diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate.
What is the SMILES notation for diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate?
The canonical SMILES for diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate is NOC(=O)C(=Cc1ccc(C=C(C(=O)ON)C(=O)ON)cc1)C(=O)ON.
What is the InChIKey of diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate?
The InChIKey is LRVNWYIJCWVFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O8/c15-23-11(19)9(12(20)24-16)5-7-1-2-8(4-3-7)6-10(13(21)25-17)14(22)26-18/h1-6H,15-18H2.
What are the key properties of diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate?
diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate has a molecular weight of 366.29 g/mol, XLogP of -1.88, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diamino 2-[[4-(3-aminooxy-2-aminooxycarbonyl-3-oxoprop-1-enyl)phenyl]methylidene]propanedioate is sourced from PubChem (CID 159438211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).