CID 102158054

C16H16NO4 — CID 102158054

IUPAC—
SMILESCC(C)(C)c1cc(-c2cccc([N+](=O)[O-])c2)cc(O)c1[O]
InChIInChI=1S/C16H16NO4/c1-16(2,3)13-8-11(9-14(18)15(13)19)10-5-4-6-12(7-10)17(20)21/h4-9,18H,1-3H3
InChIKeyXBNWWABCFAGRJY-UHFFFAOYSA-N
MW286.31 g/mol
LogP4.41
Rot. Bonds2

About CID 102158054

CID 102158054 (PubChem CID 102158054) has the molecular formula C16H16NO4 and a molecular weight of 286.31 g/mol.

Molecular Properties

Compound NameCID 102158054
PubChem CID102158054
Molecular FormulaC16H16NO4
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cccc([N+](=O)[O-])c2)cc(O)c1[O]
InChIInChI=1S/C16H16NO4/c1-16(2,3)13-8-11(9-14(18)15(13)19)10-5-4-6-12(7-10)17(20)21/h4-9,18H,1-3H3
InChIKeyXBNWWABCFAGRJY-UHFFFAOYSA-N
XLogP4.41
TPSA83.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 102158054 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

1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1,3-bis(3-nitrophenyl)-5-[3-(trifluoromethyl)phenyl]benzene
CID 141365870
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928
4-chloro-2,5-dimethyl-3-(3-nitrophenyl)phenol
CID 91006237
2-tert-butyl-4-chloro-6-(3-nitrophenyl)pyrimidine
CID 80952591
2-tert-butyl-6-(3-nitrophenyl)pyrimidin-4-amine
CID 80951953

Frequently Asked Questions

What is the IUPAC name of CID 102158054?
The IUPAC name of CID 102158054 (CID 102158054) is not available.
What is the SMILES notation for CID 102158054?
The canonical SMILES for CID 102158054 is CC(C)(C)c1cc(-c2cccc([N+](=O)[O-])c2)cc(O)c1[O].
What is the InChIKey of CID 102158054?
The InChIKey is XBNWWABCFAGRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NO4/c1-16(2,3)13-8-11(9-14(18)15(13)19)10-5-4-6-12(7-10)17(20)21/h4-9,18H,1-3H3.
What are the key properties of CID 102158054?
CID 102158054 has a molecular weight of 286.31 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102158054 is sourced from PubChem (CID 102158054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).