9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate

C22H22N4O6 — CID 171886444

IUPAC9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1nc[nH]c1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22N4O6/c27-18(20(28)19-21(26(30)31)25-12-24-19)9-10-23-22(29)32-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,20,27-28H,9-11H2,(H,23,29)(H,24,25)
InChIKeyMRFWRMMKXFGSJV-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.64
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate

9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate (PubChem CID 171886444) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
PubChem CID171886444
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
SMILESO=C(NCCC(O)C(O)c1nc[nH]c1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H22N4O6/c27-18(20(28)19-21(26(30)31)25-12-24-19)9-10-23-22(29)32-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,20,27-28H,9-11H2,(H,23,29)(H,24,25)
InChIKeyMRFWRMMKXFGSJV-UHFFFAOYSA-N
XLogP2.64
TPSA150.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate
CID 170833984
9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887356
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(6-nitro-2H-indazol-3-yl)butyl]carbamate
CID 171887794
9H-fluoren-9-ylmethyl N-[4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171887354
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-fluoro-2-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886279
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butyl]carbamate
CID 171886797
9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887598
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(4-methylphenyl)butyl]carbamate
CID 171886058
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate (CID 171886444) is 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate is O=C(NCCC(O)C(O)c1nc[nH]c1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate?
The InChIKey is MRFWRMMKXFGSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c27-18(20(28)19-21(26(30)31)25-12-24-19)9-10-23-22(29)32-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,20,27-28H,9-11H2,(H,23,29)(H,24,25).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate?
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate has a molecular weight of 438.44 g/mol, XLogP of 2.64, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate is sourced from PubChem (CID 171886444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).