9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate

C24H19N3O4 — CID 170460713

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccnc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19N3O4/c28-24(26-14-6-5-8-17-9-7-15-25-23(17)27(29)30)31-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-4,7,9-13,15,22H,6,14,16H2,(H,26,28)
InChIKeyKWYACTZPVSERBA-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.27
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170460713) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170460713
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
SMILESO=C(NCCC#Cc1cccnc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19N3O4/c28-24(26-14-6-5-8-17-9-7-15-25-23(17)27(29)30)31-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-4,7,9-13,15,22H,6,14,16H2,(H,26,28)
InChIKeyKWYACTZPVSERBA-UHFFFAOYSA-N
XLogP4.27
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(3-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170460395
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[4-[2-(aminomethyl)phenyl]but-3-ynyl]carbamate
CID 170460453
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
CID 170460866
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(1H-indazol-7-yl)but-3-ynyl]carbamate
CID 170460885
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate (CID 170460713) is 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate is O=C(NCCC#Cc1cccnc1[N+](=O)[O-])OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is KWYACTZPVSERBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-24(26-14-6-5-8-17-9-7-15-25-23(17)27(29)30)31-16-22-20-12-3-1-10-18(20)19-11-2-4-13-21(19)22/h1-4,7,9-13,15,22H,6,14,16H2,(H,26,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 413.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).