1-(2,6-dichloro-3-nitrophenyl)propan-2-amine

C9H10Cl2N2O2 — CID 131531071

IUPAC1-(2,6-dichloro-3-nitrophenyl)propan-2-amine
SMILESCC(N)Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H10Cl2N2O2/c1-5(12)4-6-7(10)2-3-8(9(6)11)13(14)15/h2-3,5H,4,12H2,1H3
InChIKeyWMRDDYHOUWAPHC-UHFFFAOYSA-N
MW249.10 g/mol
LogP2.79
Rot. Bonds3

About 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine

1-(2,6-dichloro-3-nitrophenyl)propan-2-amine (PubChem CID 131531071) has the molecular formula C9H10Cl2N2O2 and a molecular weight of 249.10 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(2,6-dichloro-3-nitrophenyl)propan-2-amine
PubChem CID131531071
Molecular FormulaC9H10Cl2N2O2
Molecular Weight249.10 g/mol
Exact Mass248.01
IUPAC Name1-(2,6-dichloro-3-nitrophenyl)propan-2-amine
SMILESCC(N)Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H10Cl2N2O2/c1-5(12)4-6-7(10)2-3-8(9(6)11)13(14)15/h2-3,5H,4,12H2,1H3
InChIKeyWMRDDYHOUWAPHC-UHFFFAOYSA-N
XLogP2.79
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 52.79
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-(2,6-dichloro-3-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865387
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
1-(6-chloro-5-nitro-2-pyridinyl)propan-2-amine
CID 83886862
(2R)-2-amino-2-(2,6-dichloro-3-nitrophenyl)ethanol
CID 66515503
1-[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]propan-2-amine
CID 63745843
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
(2-chloro-6-methyl-3-nitrophenyl)methanol
CID 130826389
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
2-amino-3-(7-chloro-2-methyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473694
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine?
The IUPAC name of 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine (CID 131531071) is 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine.
What is the SMILES notation for 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine?
The canonical SMILES for 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine is CC(N)Cc1c(Cl)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine?
The InChIKey is WMRDDYHOUWAPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O2/c1-5(12)4-6-7(10)2-3-8(9(6)11)13(14)15/h2-3,5H,4,12H2,1H3.
What are the key properties of 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine?
1-(2,6-dichloro-3-nitrophenyl)propan-2-amine has a molecular weight of 249.10 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-nitrophenyl)propan-2-amine is sourced from PubChem (CID 131531071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).