9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate

C24H20ClN3O4 — CID 170492597

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])cnc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20ClN3O4/c25-23-16(13-17(14-27-23)28(30)31)7-5-6-12-26-24(29)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-11,13-14,22H,6,12,15H2,(H,26,29)
InChIKeyQVGDCANVXXHXCV-UHFFFAOYSA-N
MW449.89 g/mol
LogP5.59
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate (PubChem CID 170492597) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
PubChem CID170492597
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])cnc1Cl)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20ClN3O4/c25-23-16(13-17(14-27-23)28(30)31)7-5-6-12-26-24(29)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-11,13-14,22H,6,12,15H2,(H,26,29)
InChIKeyQVGDCANVXXHXCV-UHFFFAOYSA-N
XLogP5.59
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-chloro-5-nitro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469901
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492594
9H-fluoren-9-ylmethyl N-[4-(3-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492615
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170493161
9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170492944
9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492215
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[3-(2,5-dichloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169469280
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915
9H-fluoren-9-ylmethyl N-[4-[2-chloro-5-(hydroxymethyl)phenyl]but-3-enyl]carbamate
CID 170492130
9H-fluoren-9-ylmethyl N-[4-(5-chloro-2-fluorophenyl)but-3-enyl]carbamate
CID 170491794

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate (CID 170492597) is 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc([N+](=O)[O-])cnc1Cl)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate?
The InChIKey is QVGDCANVXXHXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c25-23-16(13-17(14-27-23)28(30)31)7-5-6-12-26-24(29)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-5,7-11,13-14,22H,6,12,15H2,(H,26,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate has a molecular weight of 449.89 g/mol, XLogP of 5.59, 7 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-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).