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

C25H21N3O4 — CID 170461109

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
SMILESNc1cc([N+](=O)[O-])ccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N3O4/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/h1-4,8-13,15,23H,6,14,16,26H2,(H,27,29)
InChIKeyXXYHUYAPAJJRTA-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.46
Rot. Bonds5

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

9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate (PubChem CID 170461109) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
PubChem CID170461109
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate
SMILESNc1cc([N+](=O)[O-])ccc1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C25H21N3O4/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/h1-4,8-13,15,23H,6,14,16,26H2,(H,27,29)
InChIKeyXXYHUYAPAJJRTA-UHFFFAOYSA-N
XLogP4.46
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.46
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-chloro-5-nitrophenyl)but-3-ynyl]carbamate
CID 170461163
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
CID 170460700
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(4,5-dichloro-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461414
9H-fluoren-9-ylmethyl N-[4-(6-nitro-2H-indazol-3-yl)but-3-ynyl]carbamate
CID 170461887
9H-fluoren-9-ylmethyl N-[4-(4-formyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461437
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
methyl 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-nitrobenzoate
CID 170461687
9H-fluoren-9-ylmethyl N-[4-(2-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460713
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-enyl]carbamate
CID 170492608

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate (CID 170461109) is 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]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-ynyl]carbamate?
The InChIKey is XXYHUYAPAJJRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/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/h1-4,8-13,15,23H,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-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-nitrophenyl)but-3-ynyl]carbamate has a molecular weight of 427.46 g/mol, XLogP of 4.46, 5 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-ynyl]carbamate is sourced from PubChem (CID 170461109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).