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

C25H23N3O4 — CID 170492608

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
SMILESNc1cc([N+](=O)[O-])ccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O4/c26-24-15-18(28(30)31)13-12-17(24)7-5-6-14-27-25(29)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16,26H2,(H,27,29)
InChIKeyTUPIOZXYYFGBPA-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.12
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate (PubChem CID 170492608) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
PubChem CID170492608
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
SMILESNc1cc([N+](=O)[O-])ccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H23N3O4/c26-24-15-18(28(30)31)13-12-17(24)7-5-6-14-27-25(29)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16,26H2,(H,27,29)
InChIKeyTUPIOZXYYFGBPA-UHFFFAOYSA-N
XLogP5.12
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170492944
9H-fluoren-9-ylmethyl N-[4-(2-ethoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170493161
9H-fluoren-9-ylmethyl N-[4-(3-nitrophenyl)but-3-enyl]carbamate
CID 170492324
9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492215
9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492597
4-amino-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170492684
9H-fluoren-9-ylmethyl N-[4-(3,5-difluoro-2-nitrophenyl)but-3-enyl]carbamate
CID 170492915
9H-fluoren-9-ylmethyl N-[4-(2,3-diaminophenyl)but-3-enyl]carbamate
CID 170491888
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-5-propan-2-ylphenyl)but-3-enyl]carbamate
CID 170492642
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
CID 170461109
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate (CID 170492608) is 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate is Nc1cc([N+](=O)[O-])ccc1C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate?
The InChIKey is TUPIOZXYYFGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c26-24-15-18(28(30)31)13-12-17(24)7-5-6-14-27-25(29)32-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-5,7-13,15,23H,6,14,16,26H2,(H,27,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate has a molecular weight of 429.48 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate is sourced from PubChem (CID 170492608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).