4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid

C14H18N2O5 — CID 66253611

IUPAC4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
SMILESCCCN(c1cccc([N+](=O)[O-])c1)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-6-15(13-9-21-8-12(13)14(17)18)10-4-3-5-11(7-10)16(19)20/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,17,18)
InChIKeySRFRZSCBGIASPK-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.91
Rot. Bonds6

About 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid

4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid (PubChem CID 66253611) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
PubChem CID66253611
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid
SMILESCCCN(c1cccc([N+](=O)[O-])c1)C1COCC1C(=O)O
InChIInChI=1S/C14H18N2O5/c1-2-6-15(13-9-21-8-12(13)14(17)18)10-4-3-5-11(7-10)16(19)20/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,17,18)
InChIKeySRFRZSCBGIASPK-UHFFFAOYSA-N
XLogP1.91
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid (CID 66253611) is 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid is CCCN(c1cccc([N+](=O)[O-])c1)C1COCC1C(=O)O.
What is the InChIKey of 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid?
The InChIKey is SRFRZSCBGIASPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-6-15(13-9-21-8-12(13)14(17)18)10-4-3-5-11(7-10)16(19)20/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid?
4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-N-propylanilino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66253611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).