2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline

C12H14Cl2N2O4 — CID 104917974

IUPAC2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
SMILESCC1(C)OCC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)O1
InChIInChI=1S/C12H14Cl2N2O4/c1-12(2)19-6-8(20-12)5-15-11-9(13)3-7(16(17)18)4-10(11)14/h3-4,8,15H,5-6H2,1-2H3
InChIKeyLWBLHKQCPXKQCO-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.46
Rot. Bonds4

About 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline (PubChem CID 104917974) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
PubChem CID104917974
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Name2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline
SMILESCC1(C)OCC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)O1
InChIInChI=1S/C12H14Cl2N2O4/c1-12(2)19-6-8(20-12)5-15-11-9(13)3-7(16(17)18)4-10(11)14/h3-4,8,15H,5-6H2,1-2H3
InChIKeyLWBLHKQCPXKQCO-UHFFFAOYSA-N
XLogP3.46
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methyl-5-nitroaniline
CID 107389634
2,6-dichloro-N-(1,4-dioxan-2-ylmethyl)-4-nitroaniline
CID 104917235
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,3-difluoro-6-nitroaniline
CID 107389712
3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-4-nitrobenzamide
CID 107389651
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-6-methylpyrimidin-4-amine
CID 106196952
2,6-dichloro-4-nitro-N-(thiolan-2-ylmethyl)aniline
CID 106891636
2,6-dichloro-N-[(1-methylsulfonylazetidin-3-yl)methyl]-4-nitroaniline
CID 86801778
2,4-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methylbenzenesulfonamide
CID 3317691
4-[(4-chloro-3-nitrophenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 69450231
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
CID 106891602
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-fluorobenzenesulfonamide
CID 103815251

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline (CID 104917974) is 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline is CC1(C)OCC(CNc2c(Cl)cc([N+](=O)[O-])cc2Cl)O1.
What is the InChIKey of 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline?
The InChIKey is LWBLHKQCPXKQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-12(2)19-6-8(20-12)5-15-11-9(13)3-7(16(17)18)4-10(11)14/h3-4,8,15H,5-6H2,1-2H3.
What are the key properties of 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline has a molecular weight of 321.16 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 104917974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).