4,6-dichloro-2-nitrobenzene-1,3-diamine

C6H5Cl2N3O2 — CID 131861506

IUPAC4,6-dichloro-2-nitrobenzene-1,3-diamine
SMILESNc1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H5Cl2N3O2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,9-10H2
InChIKeyKSVLVPQBOWYCMC-UHFFFAOYSA-N
MW222.03 g/mol
LogP2.07
Rot. Bonds1

About 4,6-dichloro-2-nitrobenzene-1,3-diamine

4,6-dichloro-2-nitrobenzene-1,3-diamine (PubChem CID 131861506) has the molecular formula C6H5Cl2N3O2 and a molecular weight of 222.03 g/mol. Its IUPAC name is 4,6-dichloro-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name4,6-dichloro-2-nitrobenzene-1,3-diamine
PubChem CID131861506
Molecular FormulaC6H5Cl2N3O2
Molecular Weight222.03 g/mol
Exact Mass220.98
IUPAC Name4,6-dichloro-2-nitrobenzene-1,3-diamine
SMILESNc1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C6H5Cl2N3O2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,9-10H2
InChIKeyKSVLVPQBOWYCMC-UHFFFAOYSA-N
XLogP2.07
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,4,6-trichloro-2-nitroaniline
CID 3397577
4,6-dichloro-3-methylsulfinyl-2-nitroaniline
CID 117059425
3,6-dichloro-2-nitroaniline
CID 3576459
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
3-chloro-5-methyl-4-nitroaniline
CID 130951026
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
3,5-dichloro-4-nitrobenzamide
CID 121228420
2-amino-3-chloro-5-nitrobenzenesulfonyl fluoride
CID 131358722

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-nitrobenzene-1,3-diamine?
The IUPAC name of 4,6-dichloro-2-nitrobenzene-1,3-diamine (CID 131861506) is 4,6-dichloro-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 4,6-dichloro-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 4,6-dichloro-2-nitrobenzene-1,3-diamine is Nc1c(Cl)cc(Cl)c(N)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dichloro-2-nitrobenzene-1,3-diamine?
The InChIKey is KSVLVPQBOWYCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2N3O2/c7-2-1-3(8)5(10)6(4(2)9)11(12)13/h1H,9-10H2.
What are the key properties of 4,6-dichloro-2-nitrobenzene-1,3-diamine?
4,6-dichloro-2-nitrobenzene-1,3-diamine has a molecular weight of 222.03 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 131861506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).