4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid

C10H16N4O3 — CID 20651695

IUPAC4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid
SMILESCCCOC1C=C(C(=O)O)CC(N=[N+]=[N-])C1N
InChIInChI=1S/C10H16N4O3/c1-2-3-17-8-5-6(10(15)16)4-7(9(8)11)13-14-12/h5,7-9H,2-4,11H2,1H3,(H,15,16)
InChIKeyXUTCXKFAQKRXEL-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.20
Rot. Bonds5

About 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid

4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid (PubChem CID 20651695) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid
PubChem CID20651695
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid
SMILESCCCOC1C=C(C(=O)O)CC(N=[N+]=[N-])C1N
InChIInChI=1S/C10H16N4O3/c1-2-3-17-8-5-6(10(15)16)4-7(9(8)11)13-14-12/h5,7-9H,2-4,11H2,1H3,(H,15,16)
InChIKeyXUTCXKFAQKRXEL-UHFFFAOYSA-N
XLogP1.20
TPSA121.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid?
The IUPAC name of 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid (CID 20651695) is 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid.
What is the SMILES notation for 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid?
The canonical SMILES for 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid is CCCOC1C=C(C(=O)O)CC(N=[N+]=[N-])C1N.
What is the InChIKey of 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid?
The InChIKey is XUTCXKFAQKRXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-2-3-17-8-5-6(10(15)16)4-7(9(8)11)13-14-12/h5,7-9H,2-4,11H2,1H3,(H,15,16).
What are the key properties of 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid?
4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-azido-3-propoxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 20651695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).