9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C25H22N4O6 — CID 171887356

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ncc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O6/c26-12-21-22(29(33)34)11-15(13-28-21)24(31)23(30)9-10-27-25(32)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,11,13,20,23-24,30-31H,9-10,14H2,(H,27,32)
InChIKeyIINJGDAVKVITHG-UHFFFAOYSA-N
MW474.47 g/mol
LogP3.18
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171887356) has the molecular formula C25H22N4O6 and a molecular weight of 474.47 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171887356
Molecular FormulaC25H22N4O6
Molecular Weight474.47 g/mol
Exact Mass474.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESN#Cc1ncc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-]
InChIInChI=1S/C25H22N4O6/c26-12-21-22(29(33)34)11-15(13-28-21)24(31)23(30)9-10-27-25(32)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,11,13,20,23-24,30-31H,9-10,14H2,(H,27,32)
InChIKeyIINJGDAVKVITHG-UHFFFAOYSA-N
XLogP3.18
TPSA158.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[4-(5-cyano-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886285
9H-fluoren-9-ylmethyl N-[4-(5,6-dichloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886378
9H-fluoren-9-ylmethyl N-[3-(6-cyano-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834146
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-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
methyl 5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]pyrimidine-2-carboxylate
CID 171887008
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butyl]carbamate
CID 171886444
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-[3-nitro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 171887598
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(3,4,5-trichlorophenyl)butyl]carbamate
CID 171886456
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-methoxy-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887536
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]benzene-1,3-dicarboxylic acid
CID 171887482

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171887356) is 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is N#Cc1ncc(C(O)C(O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)cc1[N+](=O)[O-].
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is IINJGDAVKVITHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O6/c26-12-21-22(29(33)34)11-15(13-28-21)24(31)23(30)9-10-27-25(32)35-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,11,13,20,23-24,30-31H,9-10,14H2,(H,27,32).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 474.47 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(6-cyano-5-nitro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).