4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid

C14H17N3O5 — CID 87815053

IUPAC4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid
SMILESC=CCOC(=O)CONC1CN(C(=O)O)Nc2ccccc21
InChIInChI=1S/C14H17N3O5/c1-2-7-21-13(18)9-22-16-12-8-17(14(19)20)15-11-6-4-3-5-10(11)12/h2-6,12,15-16H,1,7-9H2,(H,19,20)
InChIKeySJMRIFGGHYRECN-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.30
Rot. Bonds6

About 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid

4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid (PubChem CID 87815053) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid
PubChem CID87815053
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid
SMILESC=CCOC(=O)CONC1CN(C(=O)O)Nc2ccccc21
InChIInChI=1S/C14H17N3O5/c1-2-7-21-13(18)9-22-16-12-8-17(14(19)20)15-11-6-4-3-5-10(11)12/h2-6,12,15-16H,1,7-9H2,(H,19,20)
InChIKeySJMRIFGGHYRECN-UHFFFAOYSA-N
XLogP1.30
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid?
The IUPAC name of 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid (CID 87815053) is 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid.
What is the SMILES notation for 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid?
The canonical SMILES for 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid is C=CCOC(=O)CONC1CN(C(=O)O)Nc2ccccc21.
What is the InChIKey of 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid?
The InChIKey is SJMRIFGGHYRECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-2-7-21-13(18)9-22-16-12-8-17(14(19)20)15-11-6-4-3-5-10(11)12/h2-6,12,15-16H,1,7-9H2,(H,19,20).
What are the key properties of 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid?
4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-2-prop-2-enoxyethoxy)amino]-3,4-dihydro-1H-cinnoline-2-carboxylic acid is sourced from PubChem (CID 87815053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).