(Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid

C5H10N4O3 — CID 140677657

IUPAC(Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid
SMILESNC(N)=NOC/C=C(\N)C(=O)O
InChIInChI=1S/C5H10N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h1H,2,6H2,(H,10,11)(H4,7,8,9)/b3-1-
InChIKeyKNOVMQUSJQEMMS-IWQZZHSRSA-N
MW174.16 g/mol
LogP-1.88
Rot. Bonds4

About (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid

(Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid (PubChem CID 140677657) has the molecular formula C5H10N4O3 and a molecular weight of 174.16 g/mol. Its IUPAC name is (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid
PubChem CID140677657
Molecular FormulaC5H10N4O3
Molecular Weight174.16 g/mol
Exact Mass174.08
IUPAC Name(Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid
SMILESNC(N)=NOC/C=C(\N)C(=O)O
InChIInChI=1S/C5H10N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h1H,2,6H2,(H,10,11)(H4,7,8,9)/b3-1-
InChIKeyKNOVMQUSJQEMMS-IWQZZHSRSA-N
XLogP-1.88
TPSA136.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-prop-2-enoxyiminopropanoic acid;O-prop-2-enylhydroxylamine
CID 88723475
2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 22376237
(2S)-2-amino-4-(diaminomethylideneamino)oxybutanoic acid;2-amino-4-(diaminomethylideneamino)oxybutanoic acid
CID 87408943
2-amino-4-ethyliminobut-2-enoic acid
CID 173228167
2-prop-2-enoxyiminopropanoic acid
CID 54318593
carbonic acid;oxamic acid
CID 87882042
2-prop-2-ynoxyguanidine
CID 19841616
(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
CID 25110755
4-bromo-3-oxo-2-prop-2-enoxyiminobutanoic acid
CID 88744471
2-(3-phenylprop-2-enoxyimino)propanoic acid;O-(3-phenylprop-2-enyl)hydroxylamine;hydrochloride
CID 88722523
(diaminomethylideneamino) 2-methylprop-2-enoate
CID 87840247
carbonic acid;ruthenium
CID 87059075

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid?
The IUPAC name of (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid (CID 140677657) is (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid?
The canonical SMILES for (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid is NC(N)=NOC/C=C(\N)C(=O)O.
What is the InChIKey of (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid?
The InChIKey is KNOVMQUSJQEMMS-IWQZZHSRSA-N. The full InChI is InChI=1S/C5H10N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h1H,2,6H2,(H,10,11)(H4,7,8,9)/b3-1-.
What are the key properties of (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid?
(Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid has a molecular weight of 174.16 g/mol, XLogP of -1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-4-(diaminomethylideneamino)oxybut-2-enoic acid is sourced from PubChem (CID 140677657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).