5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium

C9H17N2O4+ — CID 140608959

IUPAC5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium
SMILES[NH3+]CCCCCN(O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H16N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h4-5,15H,1-3,6-7,10H2,(H,13,14)/p+1/b5-4+
InChIKeyLMYPZBSGCRXKRT-SNAWJCMRSA-O
MW217.24 g/mol
LogP-0.74
Rot. Bonds7

About 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium

5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium (PubChem CID 140608959) has the molecular formula C9H17N2O4+ and a molecular weight of 217.24 g/mol. Its IUPAC name is 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium.

Molecular Properties

Compound Name5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium
PubChem CID140608959
Molecular FormulaC9H17N2O4+
Molecular Weight217.24 g/mol
Exact Mass217.12
IUPAC Name5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium
SMILES[NH3+]CCCCCN(O)C(=O)/C=C/C(=O)O
InChIInChI=1S/C9H16N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h4-5,15H,1-3,6-7,10H2,(H,13,14)/p+1/b5-4+
InChIKeyLMYPZBSGCRXKRT-SNAWJCMRSA-O
XLogP-0.74
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 5-0.74
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

4-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]butylazanium
CID 140608961
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
3-[acetyl(hydroxy)amino]propylazanium
CID 25201397
3-[2-[2-(3-azaniumylpropoxy)ethoxy]ethoxy]propylazanium;(Z)-but-2-enedioic acid
CID 142314539
(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 18527110
6-azaniumylhexylazanium;pentanedioate
CID 22482637
(E)-N-(6-aminohexyl)-N-hydroxyoct-2-enamide;2,2,2-trifluoroacetic acid
CID 11749012
4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
CID 76886080
4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
CID 77017356
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
12-(dimethylamino)dodec-2-enoic acid
CID 91299385
but-2-enedioic acid;undecane
CID 157202832

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium?
The IUPAC name of 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium (CID 140608959) is 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium.
What is the SMILES notation for 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium?
The canonical SMILES for 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium is [NH3+]CCCCCN(O)C(=O)/C=C/C(=O)O.
What is the InChIKey of 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium?
The InChIKey is LMYPZBSGCRXKRT-SNAWJCMRSA-O. The full InChI is InChI=1S/C9H16N2O4/c10-6-2-1-3-7-11(15)8(12)4-5-9(13)14/h4-5,15H,1-3,6-7,10H2,(H,13,14)/p+1/b5-4+.
What are the key properties of 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium?
5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium has a molecular weight of 217.24 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-3-carboxyprop-2-enoyl]-hydroxyamino]pentylazanium is sourced from PubChem (CID 140608959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).