3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one

C22H24ClNO3 — CID 145412519

IUPAC3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
SMILESCCCC1(CCC)c2cc(C(=O)CCCl)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H24ClNO3/c1-3-10-22(11-4-2)19-13-15(21(25)9-12-23)5-7-17(19)18-8-6-16(24(26)27)14-20(18)22/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyNSTHBBUGQVVDMH-UHFFFAOYSA-N
MW385.89 g/mol
LogP6.27
Rot. Bonds8

About 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one

3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one (PubChem CID 145412519) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
PubChem CID145412519
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
SMILESCCCC1(CCC)c2cc(C(=O)CCCl)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C22H24ClNO3/c1-3-10-22(11-4-2)19-13-15(21(25)9-12-23)5-7-17(19)18-8-6-16(24(26)27)14-20(18)22/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyNSTHBBUGQVVDMH-UHFFFAOYSA-N
XLogP6.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butan-1-one
CID 118371888
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
CID 123664259
[(Z)-[cyclopentyl-(9,9-diethyl-7-nitrofluoren-2-yl)methylidene]amino] butanoate
CID 164786888
1-(9,9-dipropylfluoren-2-yl)-2-phenylethanone
CID 129094188
2-(9,9-dibutyl-7-nitrofluoren-2-yl)acetaldehyde
CID 141396577
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one (CID 145412519) is 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one is CCCC1(CCC)c2cc(C(=O)CCCl)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one?
The InChIKey is NSTHBBUGQVVDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-3-10-22(11-4-2)19-13-15(21(25)9-12-23)5-7-17(19)18-8-6-16(24(26)27)14-20(18)22/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one?
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one has a molecular weight of 385.89 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one is sourced from PubChem (CID 145412519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).