6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole

C27H26N2O3 — CID 11133699

IUPAC6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole
SMILESCCCC1(CCC)c2cc(-c3nc4ccc(C)cc4o3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H26N2O3/c1-4-12-27(13-5-2)22-15-18(26-28-24-11-6-17(3)14-25(24)32-26)7-9-20(22)21-10-8-19(29(30)31)16-23(21)27/h6-11,14-16H,4-5,12-13H2,1-3H3
InChIKeyJYWZUDBZBBDARQ-UHFFFAOYSA-N
MW426.52 g/mol
LogP7.58
Rot. Bonds6

About 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole

6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole (PubChem CID 11133699) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole
PubChem CID11133699
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole
SMILESCCCC1(CCC)c2cc(-c3nc4ccc(C)cc4o3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C27H26N2O3/c1-4-12-27(13-5-2)22-15-18(26-28-24-11-6-17(3)14-25(24)32-26)7-9-20(22)21-10-8-19(29(30)31)16-23(21)27/h6-11,14-16H,4-5,12-13H2,1-3H3
InChIKeyJYWZUDBZBBDARQ-UHFFFAOYSA-N
XLogP7.58
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole 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

2-(4-ethylphenyl)-6-nitro-1,3-benzoxazole
CID 25269604
2-(3-iodo-4-methylphenyl)-6-nitro-1,3-benzoxazole
CID 91675089
2-(4-methoxyphenyl)-6-nitro-1,3-benzoxazole
CID 887499
7-nitro-9,9-dipropylfluorene-2-carbonitrile
CID 11023645
5-ethyl-2-[7-(5-ethyl-1,3-benzoxazol-2-yl)-3-methyl-9,9-dipropylfluoren-2-yl]-1,3-benzoxazole
CID 59297272
2-(7-nitro-9,9-dioctylfluoren-2-yl)-6-pyridin-2-ylpyridine
CID 102098891
2-[3-(bromomethyl)phenyl]-6-nitro-1,3-benzoxazole
CID 95911820
2-[4-(6-nitro-1,3-benzoxazol-2-yl)phenoxy]acetic acid
CID 10245095
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
6-methyl-2-(3-methylphenyl)-1,3-benzoxazole
CID 17360080
2-bromo-6-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)anilino]methyl]-4-nitrophenol
CID 4229965
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole?
The IUPAC name of 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole (CID 11133699) is 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole?
The canonical SMILES for 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole is CCCC1(CCC)c2cc(-c3nc4ccc(C)cc4o3)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole?
The InChIKey is JYWZUDBZBBDARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-12-27(13-5-2)22-15-18(26-28-24-11-6-17(3)14-25(24)32-26)7-9-20(22)21-10-8-19(29(30)31)16-23(21)27/h6-11,14-16H,4-5,12-13H2,1-3H3.
What are the key properties of 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole?
6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole has a molecular weight of 426.52 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(7-nitro-9,9-dipropylfluoren-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 11133699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).