4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium

C8H15N2O4+ — CID 140608961

IUPAC4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium
SMILES[NH3+]CCCCN(O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C8H14N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h3-4,14H,1-2,5-6,9H2,(H,12,13)/p+1/b4-3+
InChIKeyGSKYKPGMFFENCH-ONEGZZNKSA-O
MW203.22 g/mol
LogP-1.13
Rot. Bonds6

About 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium

4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium (PubChem CID 140608961) has the molecular formula C8H15N2O4+ and a molecular weight of 203.22 g/mol. Its IUPAC name is 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium.

Molecular Properties

Compound Name4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium
PubChem CID140608961
Molecular FormulaC8H15N2O4+
Molecular Weight203.22 g/mol
Exact Mass203.10
IUPAC Name4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium
SMILES[NH3+]CCCCN(O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C8H14N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h3-4,14H,1-2,5-6,9H2,(H,12,13)/p+1/b4-3+
InChIKeyGSKYKPGMFFENCH-ONEGZZNKSA-O
XLogP-1.13
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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

5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium
CID 140608959
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397
3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid
CID 142314539
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
CID 77017356
4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
CID 76886080
(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 18527110
(Z)-4-[di(propan-2-yl)amino]-4-oxobut-2-enoic acid
CID 139663105
(Z)-but-2-enedioic acid;hydrate
CID 86620054
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-N-(6-aminohexyl)-N-hydroxyoct-2-enamide;2,2,2-trifluoroacetic acid
CID 11749012

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium?
The IUPAC name of 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium (CID 140608961) is 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium.
What is the SMILES notation for 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium?
The canonical SMILES for 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium is [NH3+]CCCCN(O)C(=O)/C=C/C(=O)O.
What is the InChIKey of 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium?
The InChIKey is GSKYKPGMFFENCH-ONEGZZNKSA-O. The full InChI is InChI=1S/C8H14N2O4/c9-5-1-2-6-10(14)7(11)3-4-8(12)13/h3-4,14H,1-2,5-6,9H2,(H,12,13)/p+1/b4-3+.
What are the key properties of 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium?
4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium has a molecular weight of 203.22 g/mol, XLogP of -1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium is sourced from PubChem (CID 140608961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).