5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid

C25H20N2O6 — CID 169470442

IUPAC5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
SMILESO=C(NCC=Cc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N2O6/c28-24(29)21-14-16(11-12-23(21)27(31)32)6-5-13-26-25(30)33-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-12,14,22H,13,15H2,(H,26,30)(H,28,29)
InChIKeyKJCYLPFOKKHSDK-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.84
Rot. Bonds7

About 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid (PubChem CID 169470442) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
PubChem CID169470442
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid
SMILESO=C(NCC=Cc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H20N2O6/c28-24(29)21-14-16(11-12-23(21)27(31)32)6-5-13-26-25(30)33-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-12,14,22H,13,15H2,(H,26,30)(H,28,29)
InChIKeyKJCYLPFOKKHSDK-UHFFFAOYSA-N
XLogP4.84
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
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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Related Compounds

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969
9H-fluoren-9-ylmethyl N-[3-(3-hydroxy-4-nitrophenyl)prop-2-enyl]carbamate
CID 169470028
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-methylbenzoic acid
CID 169469831
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-(trifluoromethyl)benzoic acid
CID 169470470
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)prop-2-enyl]carbamate
CID 169469851
2-amino-5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]pyridine-3-carboxylic acid
CID 169469902
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
9H-fluoren-9-ylmethyl N-[3-(4-nitro-1-oxidopyridin-1-ium-3-yl)prop-2-enyl]carbamate
CID 169469927
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 169470064
9H-fluoren-9-ylmethyl N-[3-(4-acetyl-3-chlorophenyl)prop-2-enyl]carbamate
CID 169469856
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-methylphenyl)prop-2-enyl]carbamate
CID 169469269

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid (CID 169470442) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid is O=C(NCC=Cc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid?
The InChIKey is KJCYLPFOKKHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-24(29)21-14-16(11-12-23(21)27(31)32)6-5-13-26-25(30)33-15-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-12,14,22H,13,15H2,(H,26,30)(H,28,29).
What are the key properties of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid?
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid has a molecular weight of 444.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-2-nitrobenzoic acid is sourced from PubChem (CID 169470442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).