9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate

C23H22N4O4 — CID 170492365

IUPAC9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate
SMILESCc1nc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C23H22N4O4/c1-15-25-21(22(26-15)27(29)30)12-6-7-13-24-23(28)31-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-6,8-12,20H,7,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyUYRYYYMFTJCTIU-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.57
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate (PubChem CID 170492365) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate
PubChem CID170492365
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate
SMILESCc1nc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])[nH]1
InChIInChI=1S/C23H22N4O4/c1-15-25-21(22(26-15)27(29)30)12-6-7-13-24-23(28)31-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-6,8-12,20H,7,13-14H2,1H3,(H,24,28)(H,25,26)
InChIKeyUYRYYYMFTJCTIU-UHFFFAOYSA-N
XLogP4.57
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
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-methyl-5-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492615
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
CID 170460866
9H-fluoren-9-ylmethyl N-[4-(2-methyl-3H-benzimidazol-5-yl)but-3-enyl]carbamate
CID 170492429
9H-fluoren-9-ylmethyl N-[4-(4-nitro-2-pyridinyl)but-3-enyl]carbamate
CID 170492215
9H-fluoren-9-ylmethyl N-[4-(2-methylpyrimidin-5-yl)but-3-enyl]carbamate
CID 170491671
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-[4-(methylamino)-3-nitrophenyl]but-3-enyl]carbamate
CID 170492863
9H-fluoren-9-ylmethyl N-[4-(2-methoxy-5-nitrophenyl)but-3-enyl]carbamate
CID 170492944
9H-fluoren-9-ylmethyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170491961
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-nitrophenyl)but-3-enyl]carbamate
CID 170492724
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-enyl]carbamate
CID 170492594

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate (CID 170492365) is 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate is Cc1nc(C=CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])[nH]1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate?
The InChIKey is UYRYYYMFTJCTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-15-25-21(22(26-15)27(29)30)12-6-7-13-24-23(28)31-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-6,8-12,20H,7,13-14H2,1H3,(H,24,28)(H,25,26).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate has a molecular weight of 418.45 g/mol, XLogP of 4.57, 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-methyl-5-nitro-1H-imidazol-4-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170492365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).