9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate

C21H20N4O6 — CID 170833984

IUPAC9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1nc[nH]c1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20N4O6/c26-17(19(27)18-20(25(29)30)24-11-23-18)9-22-21(28)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16-17,19,26-27H,9-10H2,(H,22,28)(H,23,24)
InChIKeyDJMFHRMBOADXQM-UHFFFAOYSA-N
MW424.41 g/mol
LogP2.25
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate

9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate (PubChem CID 170833984) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate
PubChem CID170833984
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate
SMILESO=C(NCC(O)C(O)c1nc[nH]c1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20N4O6/c26-17(19(27)18-20(25(29)30)24-11-23-18)9-22-21(28)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16-17,19,26-27H,9-10H2,(H,22,28)(H,23,24)
InChIKeyDJMFHRMBOADXQM-UHFFFAOYSA-N
XLogP2.25
TPSA150.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.25
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-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
CID 171886444
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834543
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-nitro-2-pyridinyl)propyl]carbamate
CID 170834163
9H-fluoren-9-ylmethyl N-[3-(3,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834866
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 170833562
2-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-nitrophenyl]acetic acid
CID 170835132
9H-fluoren-9-ylmethyl N-[3-(3,5-dimethyl-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170833909
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834865
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2H-indazol-3-yl)propyl]carbamate
CID 170834333
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate (CID 170833984) is 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate is O=C(NCC(O)C(O)c1nc[nH]c1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate?
The InChIKey is DJMFHRMBOADXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c26-17(19(27)18-20(25(29)30)24-11-23-18)9-22-21(28)31-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16-17,19,26-27H,9-10H2,(H,22,28)(H,23,24).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate?
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate has a molecular weight of 424.41 g/mol, XLogP of 2.25, 7 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-[2,3-dihydroxy-3-(5-nitro-1H-imidazol-4-yl)propyl]carbamate is sourced from PubChem (CID 170833984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).