2-nitro-3-(2-phenylethynyl)aniline

C14H10N2O2 — CID 67280396

IUPAC2-nitro-3-(2-phenylethynyl)aniline
SMILESNc1cccc(C#Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O2/c15-13-8-4-7-12(14(13)16(17)18)10-9-11-5-2-1-3-6-11/h1-8H,15H2
InChIKeySXCVCAMFQZXXIL-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.58
Rot. Bonds1

About 2-nitro-3-(2-phenylethynyl)aniline

2-nitro-3-(2-phenylethynyl)aniline (PubChem CID 67280396) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-nitro-3-(2-phenylethynyl)aniline.

Molecular Properties

Compound Name2-nitro-3-(2-phenylethynyl)aniline
PubChem CID67280396
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name2-nitro-3-(2-phenylethynyl)aniline
SMILESNc1cccc(C#Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O2/c15-13-8-4-7-12(14(13)16(17)18)10-9-11-5-2-1-3-6-11/h1-8H,15H2
InChIKeySXCVCAMFQZXXIL-UHFFFAOYSA-N
XLogP2.58
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-phenylethynyl)benzonitrile
CID 124707394
2-nitro-3-(2-phenylethenyl)aniline
CID 67709956
1,3-dinitro-5-(2-phenylethynyl)benzene
CID 126627911
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
5-nitro-3-(2-phenylethynyl)pyridin-2-amine
CID 59322901
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
3-(3-aminoprop-1-enyl)-2-nitroaniline
CID 169463868
3-amino-2-nitrobenzenesulfonic acid
CID 22146051
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376
4-[2-(2-aminophenyl)ethynyl]phenol
CID 130019366

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2-phenylethynyl)aniline?
The IUPAC name of 2-nitro-3-(2-phenylethynyl)aniline (CID 67280396) is 2-nitro-3-(2-phenylethynyl)aniline.
What is the SMILES notation for 2-nitro-3-(2-phenylethynyl)aniline?
The canonical SMILES for 2-nitro-3-(2-phenylethynyl)aniline is Nc1cccc(C#Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(2-phenylethynyl)aniline?
The InChIKey is SXCVCAMFQZXXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-13-8-4-7-12(14(13)16(17)18)10-9-11-5-2-1-3-6-11/h1-8H,15H2.
What are the key properties of 2-nitro-3-(2-phenylethynyl)aniline?
2-nitro-3-(2-phenylethynyl)aniline has a molecular weight of 238.25 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(2-phenylethynyl)aniline is sourced from PubChem (CID 67280396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).