4-(4-ethynyl-3-nitrophenyl)aniline

C14H10N2O2 — CID 87287207

IUPAC4-(4-ethynyl-3-nitrophenyl)aniline
SMILESC#Cc1ccc(-c2ccc(N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O2/c1-2-10-3-4-12(9-14(10)16(17)18)11-5-7-13(15)8-6-11/h1,3-9H,15H2
InChIKeyJMEJZDJKZDRUIX-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.83
Rot. Bonds2

About 4-(4-ethynyl-3-nitrophenyl)aniline

4-(4-ethynyl-3-nitrophenyl)aniline (PubChem CID 87287207) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 4-(4-ethynyl-3-nitrophenyl)aniline.

Molecular Properties

Compound Name4-(4-ethynyl-3-nitrophenyl)aniline
PubChem CID87287207
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name4-(4-ethynyl-3-nitrophenyl)aniline
SMILESC#Cc1ccc(-c2ccc(N)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10N2O2/c1-2-10-3-4-12(9-14(10)16(17)18)11-5-7-13(15)8-6-11/h1,3-9H,15H2
InChIKeyJMEJZDJKZDRUIX-UHFFFAOYSA-N
XLogP2.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.83
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

4-(4-aminophenyl)-2,6-dinitroaniline;hydrochloride
CID 172733721
2-ethynyl-1-nitro-4-phenylbenzene
CID 176548417
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(4-aminophenyl)-2-methoxy-6-nitrophenol
CID 116987628
4-ethynyl-N-methyl-3-nitrobenzenesulfinamide
CID 142284264
2-ethynyl-6-nitroaniline
CID 129104690
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
4-ethynyl-N,N-dimethyl-3-nitrobenzamide
CID 57331452
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
methanamine;4-nitroaniline
CID 22708932

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynyl-3-nitrophenyl)aniline?
The IUPAC name of 4-(4-ethynyl-3-nitrophenyl)aniline (CID 87287207) is 4-(4-ethynyl-3-nitrophenyl)aniline.
What is the SMILES notation for 4-(4-ethynyl-3-nitrophenyl)aniline?
The canonical SMILES for 4-(4-ethynyl-3-nitrophenyl)aniline is C#Cc1ccc(-c2ccc(N)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-ethynyl-3-nitrophenyl)aniline?
The InChIKey is JMEJZDJKZDRUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-2-10-3-4-12(9-14(10)16(17)18)11-5-7-13(15)8-6-11/h1,3-9H,15H2.
What are the key properties of 4-(4-ethynyl-3-nitrophenyl)aniline?
4-(4-ethynyl-3-nitrophenyl)aniline has a molecular weight of 238.25 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-3-nitrophenyl)aniline is sourced from PubChem (CID 87287207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).