[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium

C6H9N2O2+ — CID 156638467

IUPAC[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium
SMILES[H]/N=C/C(=C\C(C)=[NH2+])C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4(8)2-5(3-7)6(9)10/h2-3,7-8H,1H3,(H,9,10)/p+1/b5-2+,7-3+,8-4?
InChIKeyULFJXYSAJCFTKS-ZHHSMMHVSA-O
MW141.15 g/mol
LogP-1.13
Rot. Bonds3

About [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium

[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium (PubChem CID 156638467) has the molecular formula C6H9N2O2+ and a molecular weight of 141.15 g/mol. Its IUPAC name is [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium.

Molecular Properties

Compound Name[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium
PubChem CID156638467
Molecular FormulaC6H9N2O2+
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium
SMILES[H]/N=C/C(=C\C(C)=[NH2+])C(=O)O
InChIInChI=1S/C6H8N2O2/c1-4(8)2-5(3-7)6(9)10/h2-3,7-8H,1H3,(H,9,10)/p+1/b5-2+,7-3+,8-4?
InChIKeyULFJXYSAJCFTKS-ZHHSMMHVSA-O
XLogP-1.13
TPSA86.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Imino-2-methylpent-2-enoic acid
CID 57056935
2-Ethanimidoylbut-2-enoic acid
CID 90954932
(2E)-3-imino-2-(6-iminocyclohexa-2,4-dien-1-ylidene)propanoic acid
CID 118457112
(2E)-2-ethanimidoylhexa-2,5-dienoic acid
CID 123214329
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
(Z)-2-ethanimidoylbut-2-enoic acid
CID 123311255
(Z)-5-imino-3-methanimidoyl-2-methylpent-2-enoic acid
CID 123346126
(E)-4-imino-2-methylhex-2-enoic acid
CID 123456235
8-Imino-5,6-dimethylocta-2,5-dienoic acid
CID 123533250
5-Imino-2-methylhex-2-enoic acid
CID 123627571
2-Ethylidene-5-iminopent-3-enoic acid
CID 123689106
(Z,2E)-2-(2-iminoethylidene)pent-3-enoic acid
CID 126486880

Frequently Asked Questions

What is the IUPAC name of [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium?
The IUPAC name of [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium (CID 156638467) is [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium.
What is the SMILES notation for [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium?
The canonical SMILES for [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium is [H]/N=C/C(=C\C(C)=[NH2+])C(=O)O.
What is the InChIKey of [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium?
The InChIKey is ULFJXYSAJCFTKS-ZHHSMMHVSA-O. The full InChI is InChI=1S/C6H8N2O2/c1-4(8)2-5(3-7)6(9)10/h2-3,7-8H,1H3,(H,9,10)/p+1/b5-2+,7-3+,8-4?.
What are the key properties of [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium?
[(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium has a molecular weight of 141.15 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-carboxy-5-iminopent-3-en-2-ylidene]azanium is sourced from PubChem (CID 156638467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).