N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride

C5H4ClF2N5O9 — CID 13015161

IUPACN,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
SMILESO=C(Cl)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H4ClF2N5O9/c6-3(14)9(1-4(7,10(15)16)11(17)18)2-5(8,12(19)20)13(21)22/h1-2H2
InChIKeyLXGQTVQHSFAJEV-UHFFFAOYSA-N
MW351.56 g/mol
LogP0.00
Rot. Bonds8

About N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride

N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride (PubChem CID 13015161) has the molecular formula C5H4ClF2N5O9 and a molecular weight of 351.56 g/mol. Its IUPAC name is N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride.

Molecular Properties

Compound NameN,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
PubChem CID13015161
Molecular FormulaC5H4ClF2N5O9
Molecular Weight351.56 g/mol
Exact Mass350.97
IUPAC NameN,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
SMILESO=C(Cl)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H4ClF2N5O9/c6-3(14)9(1-4(7,10(15)16)11(17)18)2-5(8,12(19)20)13(21)22/h1-2H2
InChIKeyLXGQTVQHSFAJEV-UHFFFAOYSA-N
XLogP0.00
TPSA192.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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 N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride?
The IUPAC name of N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride (CID 13015161) is N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride.
What is the SMILES notation for N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride?
The canonical SMILES for N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride is O=C(Cl)N(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride?
The InChIKey is LXGQTVQHSFAJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF2N5O9/c6-3(14)9(1-4(7,10(15)16)11(17)18)2-5(8,12(19)20)13(21)22/h1-2H2.
What are the key properties of N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride?
N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride has a molecular weight of 351.56 g/mol, XLogP of 0.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride is sourced from PubChem (CID 13015161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).