3,6-dichloro-2-nitroaniline

C6H4Cl2N2O2 — CID 3576459

IUPAC3,6-dichloro-2-nitroaniline
SMILESNc1c(Cl)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H4Cl2N2O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,9H2
InChIKeyNBROUKOXRAMATE-UHFFFAOYSA-N
MW207.02 g/mol
LogP2.48
Rot. Bonds1

About 3,6-dichloro-2-nitroaniline

3,6-dichloro-2-nitroaniline (PubChem CID 3576459) has the molecular formula C6H4Cl2N2O2 and a molecular weight of 207.02 g/mol. Its IUPAC name is 3,6-dichloro-2-nitroaniline.

Molecular Properties

Compound Name3,6-dichloro-2-nitroaniline
PubChem CID3576459
Molecular FormulaC6H4Cl2N2O2
Molecular Weight207.02 g/mol
Exact Mass205.96
IUPAC Name3,6-dichloro-2-nitroaniline
SMILESNc1c(Cl)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H4Cl2N2O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,9H2
InChIKeyNBROUKOXRAMATE-UHFFFAOYSA-N
XLogP2.48
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.02
LogP ≤ 52.48
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'}

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Related Compounds

3-chloro-6-fluoro-2-nitroaniline
CID 123133688
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
3,4,6-trichloro-2-nitroaniline
CID 3397577
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
2-[(4-amino-5-chloro-1H-benzimidazol-2-yl)methyl]-5-chloro-1H-benzimidazol-4-amine;5-chloro-2-[(5-chloro-4-nitro-1H-benzimidazol-2-yl)methyl]-4-nitro-1H-benzimidazole
CID 159261317
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1-chloro-3-iodo-2,4-dinitrobenzene
CID 87721724
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
4,6-dichloro-3-methylsulfinyl-2-nitroaniline
CID 117059425
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-nitroaniline?
The IUPAC name of 3,6-dichloro-2-nitroaniline (CID 3576459) is 3,6-dichloro-2-nitroaniline.
What is the SMILES notation for 3,6-dichloro-2-nitroaniline?
The canonical SMILES for 3,6-dichloro-2-nitroaniline is Nc1c(Cl)ccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3,6-dichloro-2-nitroaniline?
The InChIKey is NBROUKOXRAMATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2N2O2/c7-3-1-2-4(8)6(5(3)9)10(11)12/h1-2H,9H2.
What are the key properties of 3,6-dichloro-2-nitroaniline?
3,6-dichloro-2-nitroaniline has a molecular weight of 207.02 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-nitroaniline is sourced from PubChem (CID 3576459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).