1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one

C7H7Cl3N2O3S — CID 21425951

IUPAC1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
SMILESO=C(C(=C1NCCCS1)[N+](=O)[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl3N2O3S/c8-7(9,10)5(13)4(12(14)15)6-11-2-1-3-16-6/h11H,1-3H2
InChIKeyGRJZSWAVLUBLFW-UHFFFAOYSA-N
MW305.57 g/mol
LogP2.10
Rot. Bonds2

About 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one

1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one (PubChem CID 21425951) has the molecular formula C7H7Cl3N2O3S and a molecular weight of 305.57 g/mol. Its IUPAC name is 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one.

Molecular Properties

Compound Name1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
PubChem CID21425951
Molecular FormulaC7H7Cl3N2O3S
Molecular Weight305.57 g/mol
Exact Mass303.92
IUPAC Name1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one
SMILESO=C(C(=C1NCCCS1)[N+](=O)[O-])C(Cl)(Cl)Cl
InChIInChI=1S/C7H7Cl3N2O3S/c8-7(9,10)5(13)4(12(14)15)6-11-2-1-3-16-6/h11H,1-3H2
InChIKeyGRJZSWAVLUBLFW-UHFFFAOYSA-N
XLogP2.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.57
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The IUPAC name of 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one (CID 21425951) is 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one.
What is the SMILES notation for 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The canonical SMILES for 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one is O=C(C(=C1NCCCS1)[N+](=O)[O-])C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
The InChIKey is GRJZSWAVLUBLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3N2O3S/c8-7(9,10)5(13)4(12(14)15)6-11-2-1-3-16-6/h11H,1-3H2.
What are the key properties of 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one?
1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one has a molecular weight of 305.57 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-3-nitro-3-(1,3-thiazinan-2-ylidene)propan-2-one is sourced from PubChem (CID 21425951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).