2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde

C23H27NO3 — CID 141396577

IUPAC2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
SMILESCCCCC1(CCCC)c2cc(CC=O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H27NO3/c1-3-5-12-23(13-6-4-2)21-15-17(11-14-25)7-9-19(21)20-10-8-18(24(26)27)16-22(20)23/h7-10,14-16H,3-6,11-13H2,1-2H3
InChIKeyZLIMHRKPTGFIQP-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.98
Rot. Bonds9

About 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde

2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde (PubChem CID 141396577) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
PubChem CID141396577
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
SMILESCCCCC1(CCCC)c2cc(CC=O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H27NO3/c1-3-5-12-23(13-6-4-2)21-15-17(11-14-25)7-9-19(21)20-10-8-18(24(26)27)16-22(20)23/h7-10,14-16H,3-6,11-13H2,1-2H3
InChIKeyZLIMHRKPTGFIQP-UHFFFAOYSA-N
XLogP5.98
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine
CID 102098891
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777
2-[7-(cyanomethyl)-9,9-dipentylfluoren-2-yl]acetonitrile
CID 122384059
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
CID 170886641
4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
CID 118371888
2-benzyl-7-[3-(7-benzyl-9,9-dibutylfluoren-2-yl)phenyl]-9,9-dibutylfluorene
CID 58251073
9,9-dibutyl-2,7-di(propan-2-yl)fluorene
CID 153392949

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde?
The IUPAC name of 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde (CID 141396577) is 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde.
What is the SMILES notation for 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde?
The canonical SMILES for 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde is CCCCC1(CCCC)c2cc(CC=O)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde?
The InChIKey is ZLIMHRKPTGFIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-3-5-12-23(13-6-4-2)21-15-17(11-14-25)7-9-19(21)20-10-8-18(24(26)27)16-22(20)23/h7-10,14-16H,3-6,11-13H2,1-2H3.
What are the key properties of 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde?
2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde has a molecular weight of 365.47 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde is sourced from PubChem (CID 141396577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).