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

C24H21N3O4 — CID 170492215

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])ccn1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21N3O4/c28-24(26-13-6-5-7-17-15-18(27(29)30)12-14-25-17)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-12,14-15,23H,6,13,16H2,(H,26,28)
InChIKeyVCRQJWKCGILVAH-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.93
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate (PubChem CID 170492215) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
PubChem CID170492215
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cc([N+](=O)[O-])ccn1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H21N3O4/c28-24(26-13-6-5-7-17-15-18(27(29)30)12-14-25-17)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-12,14-15,23H,6,13,16H2,(H,26,28)
InChIKeyVCRQJWKCGILVAH-UHFFFAOYSA-N
XLogP4.93
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.93
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'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
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-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170493161
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492597
9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170492944
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
9H-fluoren-9-ylmethyl N-[4-(2-fluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491709
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492594
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate (CID 170492215) is 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cc([N+](=O)[O-])ccn1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate?
The InChIKey is VCRQJWKCGILVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-24(26-13-6-5-7-17-15-18(27(29)30)12-14-25-17)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-12,14-15,23H,6,13,16H2,(H,26,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate has a molecular weight of 415.45 g/mol, XLogP of 4.93, 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-(4-nitro-2-pyridinyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).