2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid

C25H21NO7 — CID 169226655

IUPAC2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid
SMILESCC(COC(=O)OCC1c2ccccc2-c2ccccc21)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H21NO7/c1-15(23-20(24(27)28)11-6-12-22(23)26(30)31)13-32-25(29)33-14-21-18-9-4-2-7-16(18)17-8-3-5-10-19(17)21/h2-12,15,21H,13-14H2,1H3,(H,27,28)
InChIKeyNZMMXPMQYXUNQU-UHFFFAOYSA-N
MW447.44 g/mol
LogP5.36
Rot. Bonds7

About 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid

2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid (PubChem CID 169226655) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid
PubChem CID169226655
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Name2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid
SMILESCC(COC(=O)OCC1c2ccccc2-c2ccccc21)c1c(C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C25H21NO7/c1-15(23-20(24(27)28)11-6-12-22(23)26(30)31)13-32-25(29)33-14-21-18-9-4-2-7-16(18)17-8-3-5-10-19(17)21/h2-12,15,21H,13-14H2,1H3,(H,27,28)
InChIKeyNZMMXPMQYXUNQU-UHFFFAOYSA-N
XLogP5.36
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic 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

9H-fluoren-9-ylmethoxycarbonyl 2-nitrobenzenesulfonate
CID 132529545
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
benzene;2-nitrobenzoic acid
CID 19891435
(2S)-2-amino-3-methylbutanoic acid;2-nitrobenzoic acid
CID 70011055
sodium;hydride;2-nitrobenzoic acid
CID 173210089
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
9H-fluoren-9-ylmethyl 2-hydroxyethyl carbonate
CID 174872937
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
2-[2-(2-methylpropoxy)ethoxy]-3-nitrobenzoic acid
CID 106447128
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496

Frequently Asked Questions

What is the IUPAC name of 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid?
The IUPAC name of 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid (CID 169226655) is 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid?
The canonical SMILES for 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid is CC(COC(=O)OCC1c2ccccc2-c2ccccc21)c1c(C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid?
The InChIKey is NZMMXPMQYXUNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-15(23-20(24(27)28)11-6-12-22(23)26(30)31)13-32-25(29)33-14-21-18-9-4-2-7-16(18)17-8-3-5-10-19(17)21/h2-12,15,21H,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid?
2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid has a molecular weight of 447.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(9H-fluoren-9-ylmethoxycarbonyloxy)propan-2-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 169226655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).