2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine

C11H11Cl3N4O2 — CID 137404520

IUPAC2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine
SMILESCC(N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)C[N+](=O)[O-]
InChIInChI=1S/C11H11Cl3N4O2/c1-11(15,5-18(19)20)4-17-3-6-7(12)2-8(13)9(14)10(6)16-17/h2-3H,4-5,15H2,1H3
InChIKeyKOAINUOKDLNVTP-UHFFFAOYSA-N
MW337.59 g/mol
LogP2.99
Rot. Bonds4

About 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine

2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine (PubChem CID 137404520) has the molecular formula C11H11Cl3N4O2 and a molecular weight of 337.59 g/mol. Its IUPAC name is 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine
PubChem CID137404520
Molecular FormulaC11H11Cl3N4O2
Molecular Weight337.59 g/mol
Exact Mass335.99
IUPAC Name2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine
SMILESCC(N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)C[N+](=O)[O-]
InChIInChI=1S/C11H11Cl3N4O2/c1-11(15,5-18(19)20)4-17-3-6-7(12)2-8(13)9(14)10(6)16-17/h2-3H,4-5,15H2,1H3
InChIKeyKOAINUOKDLNVTP-UHFFFAOYSA-N
XLogP2.99
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.59
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine?
The IUPAC name of 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine (CID 137404520) is 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine.
What is the SMILES notation for 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine?
The canonical SMILES for 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine is CC(N)(Cn1cc2c(Cl)cc(Cl)c(Cl)c2n1)C[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine?
The InChIKey is KOAINUOKDLNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4O2/c1-11(15,5-18(19)20)4-17-3-6-7(12)2-8(13)9(14)10(6)16-17/h2-3H,4-5,15H2,1H3.
What are the key properties of 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine?
2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine has a molecular weight of 337.59 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-nitro-3-(4,6,7-trichloroindazol-2-yl)propan-2-amine is sourced from PubChem (CID 137404520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).