2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline

C12H12Cl2N2O2 — CID 106891685

IUPAC2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
SMILESC#CCC(CC)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12Cl2N2O2/c1-3-5-8(4-2)15-12-10(13)6-9(16(17)18)7-11(12)14/h1,6-8,15H,4-5H2,2H3
InChIKeyGLAUBZKVVYCBIV-UHFFFAOYSA-N
MW287.15 g/mol
LogP4.12
Rot. Bonds5

About 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline

2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline (PubChem CID 106891685) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
PubChem CID106891685
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Name2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
SMILESC#CCC(CC)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H12Cl2N2O2/c1-3-5-8(4-2)15-12-10(13)6-9(16(17)18)7-11(12)14/h1,6-8,15H,4-5H2,2H3
InChIKeyGLAUBZKVVYCBIV-UHFFFAOYSA-N
XLogP4.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 54.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-N-(1-methoxypentan-2-yl)-4-nitroaniline
CID 106891579
3-bromo-N-hex-5-yn-3-yl-5-nitropyridin-2-amine
CID 115677572
3-chloro-2-(1-methylsulfanylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107191272
2-(hex-5-yn-3-ylamino)-5-nitropyridine-3-carbonitrile
CID 115657892
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2,6-difluoro-4-nitro-N-pent-4-yn-2-ylaniline
CID 103828692
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
N-hex-5-yn-3-yl-1-(4-nitrophenyl)methanesulfonamide
CID 115650531
2-(2,6-dichloro-4-nitroanilino)hexanoic acid
CID 106891093
3-bromo-N-hex-5-yn-3-yl-4-methyl-5-nitropyridin-2-amine
CID 104576433

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline (CID 106891685) is 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline is C#CCC(CC)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline?
The InChIKey is GLAUBZKVVYCBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-3-5-8(4-2)15-12-10(13)6-9(16(17)18)7-11(12)14/h1,6-8,15H,4-5H2,2H3.
What are the key properties of 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline?
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline has a molecular weight of 287.15 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline is sourced from PubChem (CID 106891685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).