4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid

C23H18N2O6 — CID 22134371

IUPAC4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H18N2O6/c26-22(27)14-9-10-15(21(11-14)25(29)30)12-24-23(28)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20H,12-13H2,(H,24,28)(H,26,27)
InChIKeyUMAPZQLGMCFIIU-UHFFFAOYSA-N
MW418.41 g/mol
LogP4.33
Rot. Bonds6

About 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid

4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid (PubChem CID 22134371) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid
PubChem CID22134371
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H18N2O6/c26-22(27)14-9-10-15(21(11-14)25(29)30)12-24-23(28)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20H,12-13H2,(H,24,28)(H,26,27)
InChIKeyUMAPZQLGMCFIIU-UHFFFAOYSA-N
XLogP4.33
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 54.33
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-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]naphthalene-2-carboxylic acid
CID 138005991
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
CID 170835132
4-chloro-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169469792
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-nitrobenzoic acid
CID 170461639
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10767911
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-3-hydroxybenzoic acid
CID 169469890
9H-fluoren-9-ylmethyl N-[3-(3-fluoro-4-nitrophenyl)prop-2-enyl]carbamate
CID 169469969

Frequently Asked Questions

What is the IUPAC name of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid?
The IUPAC name of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid (CID 22134371) is 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid is O=C(NCc1ccc(C(=O)O)cc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid?
The InChIKey is UMAPZQLGMCFIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c26-22(27)14-9-10-15(21(11-14)25(29)30)12-24-23(28)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20H,12-13H2,(H,24,28)(H,26,27).
What are the key properties of 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid?
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid has a molecular weight of 418.41 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid is sourced from PubChem (CID 22134371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).