(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid

C9H13N2O4P — CID 87783120

IUPAC(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid
SMILESC=CCC(=O)C(CC=C)C(=[N+]=[N-])P(=O)(O)O
InChIInChI=1S/C9H13N2O4P/c1-3-5-7(8(12)6-4-2)9(11-10)16(13,14)15/h3-4,7H,1-2,5-6H2,(H2,13,14,15)
InChIKeyBVAMSZLXJXSJED-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.13
Rot. Bonds7

About (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid

(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid (PubChem CID 87783120) has the molecular formula C9H13N2O4P and a molecular weight of 244.19 g/mol. Its IUPAC name is (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid.

Molecular Properties

Compound Name(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid
PubChem CID87783120
Molecular FormulaC9H13N2O4P
Molecular Weight244.19 g/mol
Exact Mass244.06
IUPAC Name(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid
SMILESC=CCC(=O)C(CC=C)C(=[N+]=[N-])P(=O)(O)O
InChIInChI=1S/C9H13N2O4P/c1-3-5-7(8(12)6-4-2)9(11-10)16(13,14)15/h3-4,7H,1-2,5-6H2,(H2,13,14,15)
InChIKeyBVAMSZLXJXSJED-UHFFFAOYSA-N
XLogP1.13
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-prop-2-enylhex-5-enoylphosphonic acid
CID 87462460
penta-1,4-dien-2-ylphosphonic acid
CID 23116776
5-(trifluoromethyl)octa-1,7-dien-4-one
CID 10921356
2-azidopent-4-enoic acid
CID 77132005
2-(2-chloroacetyl)pent-4-enoic acid
CID 87583717
2-(1-hydroxyethenyl)pent-4-enoic acid
CID 173039321
hepta-1,6-dien-4-amine;phosphoric acid
CID 87790614
4-hydroxyhepta-1,6-dien-3-ylphosphonic acid
CID 19014017
4-but-3-enoylheptanedial
CID 173325048
bis(but-3-enyl)phosphinic acid
CID 10487444
5-amino-7-methoxyhept-1-en-4-one
CID 116567168
4-azido-4-di(propan-2-yloxy)phosphorylbut-1-ene
CID 146164418

Frequently Asked Questions

What is the IUPAC name of (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid?
The IUPAC name of (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid (CID 87783120) is (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid.
What is the SMILES notation for (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid?
The canonical SMILES for (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid is C=CCC(=O)C(CC=C)C(=[N+]=[N-])P(=O)(O)O.
What is the InChIKey of (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid?
The InChIKey is BVAMSZLXJXSJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2O4P/c1-3-5-7(8(12)6-4-2)9(11-10)16(13,14)15/h3-4,7H,1-2,5-6H2,(H2,13,14,15).
What are the key properties of (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid?
(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid has a molecular weight of 244.19 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid is sourced from PubChem (CID 87783120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).