2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline

C9H7Cl3N2O2 — CID 106891675

IUPAC2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
SMILESC=C(Cl)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H7Cl3N2O2/c1-5(10)4-13-9-7(11)2-6(14(15)16)3-8(9)12/h2-3,13H,1,4H2
InChIKeyXCKQLQDXFDJJIU-UHFFFAOYSA-N
MW281.53 g/mol
LogP4.07
Rot. Bonds4

About 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline

2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline (PubChem CID 106891675) has the molecular formula C9H7Cl3N2O2 and a molecular weight of 281.53 g/mol. Its IUPAC name is 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
PubChem CID106891675
Molecular FormulaC9H7Cl3N2O2
Molecular Weight281.53 g/mol
Exact Mass279.96
IUPAC Name2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
SMILESC=C(Cl)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C9H7Cl3N2O2/c1-5(10)4-13-9-7(11)2-6(14(15)16)3-8(9)12/h2-3,13H,1,4H2
InChIKeyXCKQLQDXFDJJIU-UHFFFAOYSA-N
XLogP4.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.53
LogP ≤ 54.07
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'}

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Related Compounds

3-chloro-2-(2-methylprop-2-enylamino)-5-nitrobenzoic acid
CID 107191376
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
N-(2-chloroprop-2-enyl)-5-nitropyrimidin-2-amine
CID 104626082
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2,6-dichloro-N-(2-ethoxypropyl)-4-nitroaniline
CID 104917732
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
CID 106290754
3-chloro-2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 107190064
2,6-dichloro-N-[(3-methylpiperidin-3-yl)methyl]-4-nitroaniline
CID 106891876
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline (CID 106891675) is 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline is C=C(Cl)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline?
The InChIKey is XCKQLQDXFDJJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3N2O2/c1-5(10)4-13-9-7(11)2-6(14(15)16)3-8(9)12/h2-3,13H,1,4H2.
What are the key properties of 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline?
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline has a molecular weight of 281.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline is sourced from PubChem (CID 106891675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).