9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate

C25H22N2O4 — CID 170492324

IUPAC9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O4/c28-25(26-15-6-5-8-18-9-7-10-19(16-18)27(29)30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-5,7-14,16,24H,6,15,17H2,(H,26,28)
InChIKeySNIIWBRJYOXXAJ-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.54
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170492324) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
PubChem CID170492324
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
SMILESO=C(NCCC=Cc1cccc([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H22N2O4/c28-25(26-15-6-5-8-18-9-7-10-19(16-18)27(29)30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-5,7-14,16,24H,6,15,17H2,(H,26,28)
InChIKeySNIIWBRJYOXXAJ-UHFFFAOYSA-N
XLogP5.54
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492215
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]-2-nitrobenzoic acid
CID 170493138
9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170492944
9H-fluoren-9-ylmethyl N-[4-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-enyl]carbamate
CID 170491949
9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170493161
9H-fluoren-9-ylmethyl N-[4-(3-carbamothioylphenyl)but-3-enyl]carbamate
CID 170492239
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-[3-(dimethylcarbamoyl)phenyl]but-3-enyl]carbamate
CID 170492924

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate (CID 170492324) is 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate is O=C(NCCC=Cc1cccc([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is SNIIWBRJYOXXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-25(26-15-6-5-8-18-9-7-10-19(16-18)27(29)30)31-17-24-22-13-3-1-11-20(22)21-12-2-4-14-23(21)24/h1-5,7-14,16,24H,6,15,17H2,(H,26,28).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 414.46 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).