2-hex-1-ynyl-4-nitroaniline

C12H14N2O2 — CID 86100678

IUPAC2-hex-1-ynyl-4-nitroaniline
SMILESCCCCC#Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14N2O2/c1-2-3-4-5-6-10-9-11(14(15)16)7-8-12(10)13/h7-9H,2-4,13H2,1H3
InChIKeyIDMAJFCRZCVKSJ-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.72
Rot. Bonds3

About 2-hex-1-ynyl-4-nitroaniline

2-hex-1-ynyl-4-nitroaniline (PubChem CID 86100678) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-hex-1-ynyl-4-nitroaniline.

Molecular Properties

Compound Name2-hex-1-ynyl-4-nitroaniline
PubChem CID86100678
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-hex-1-ynyl-4-nitroaniline
SMILESCCCCC#Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H14N2O2/c1-2-3-4-5-6-10-9-11(14(15)16)7-8-12(10)13/h7-9H,2-4,13H2,1H3
InChIKeyIDMAJFCRZCVKSJ-UHFFFAOYSA-N
XLogP2.72
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
CID 56641734
4-amino-3-dec-1-ynylbenzonitrile
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4-nitro-2-propylaniline
CID 21492038
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-hept-1-ynyl-6-nitroimidazo[1,2-a]pyridin-3-amine
CID 141154142
5-[4-nitro-2-(trifluoromethyl)phenyl]pent-4-yn-1-ol
CID 22678055
2-(4-chlorobut-1-ynyl)-1-ethoxy-4-nitrobenzene
CID 170468609
4,5-dimethyl-2-oct-1-ynylaniline
CID 86095171
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
N-hept-2-ynyl-1-(4-nitrophenyl)methanimine
CID 18915555
2-[2-(2-butoxyethoxy)ethoxy]-5-nitroaniline
CID 70583822

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-4-nitroaniline?
The IUPAC name of 2-hex-1-ynyl-4-nitroaniline (CID 86100678) is 2-hex-1-ynyl-4-nitroaniline.
What is the SMILES notation for 2-hex-1-ynyl-4-nitroaniline?
The canonical SMILES for 2-hex-1-ynyl-4-nitroaniline is CCCCC#Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-hex-1-ynyl-4-nitroaniline?
The InChIKey is IDMAJFCRZCVKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-4-5-6-10-9-11(14(15)16)7-8-12(10)13/h7-9H,2-4,13H2,1H3.
What are the key properties of 2-hex-1-ynyl-4-nitroaniline?
2-hex-1-ynyl-4-nitroaniline has a molecular weight of 218.26 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-4-nitroaniline is sourced from PubChem (CID 86100678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).