[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate

C8H6F3N5O5 — CID 87057634

IUPAC[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3N5O5/c9-8(10,11)4-1-5(3-6(2-4)15(17)18)14(7(12)13)21-16(19)20/h1-3H,(H3,12,13)
InChIKeyVZBUAUJREHEOCO-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.44
Rot. Bonds4

About [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate

[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate (PubChem CID 87057634) has the molecular formula C8H6F3N5O5 and a molecular weight of 309.16 g/mol. Its IUPAC name is [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate.

Molecular Properties

Compound Name[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate
PubChem CID87057634
Molecular FormulaC8H6F3N5O5
Molecular Weight309.16 g/mol
Exact Mass309.03
IUPAC Name[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C8H6F3N5O5/c9-8(10,11)4-1-5(3-6(2-4)15(17)18)14(7(12)13)21-16(19)20/h1-3H,(H3,12,13)
InChIKeyVZBUAUJREHEOCO-UHFFFAOYSA-N
XLogP1.44
TPSA148.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(4-bromo-N-carbamimidoylanilino) nitrate
CID 140547334
(N-carbamimidoyl-4-cyanoanilino) nitrate
CID 142472268
1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
CID 57036835
1,1-bis(3-nitrophenyl)guanidine
CID 54492138
1-(2,6-dimethyl-4-nitrophenyl)-1-methylguanidine
CID 57046434
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
3-nitro-N,N-bis(pyridin-2-ylmethyl)-5-(trifluoromethyl)aniline
CID 25134109
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 131878866
1-(4-methoxyphenoxy)-3-nitro-5-(trifluoromethyl)benzene
CID 155317218
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376

Frequently Asked Questions

What is the IUPAC name of [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate?
The IUPAC name of [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate (CID 87057634) is [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate.
What is the SMILES notation for [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate?
The canonical SMILES for [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate is [H]/N=C(\N)N(O[N+](=O)[O-])c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate?
The InChIKey is VZBUAUJREHEOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N5O5/c9-8(10,11)4-1-5(3-6(2-4)15(17)18)14(7(12)13)21-16(19)20/h1-3H,(H3,12,13).
What are the key properties of [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate?
[N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate has a molecular weight of 309.16 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-carbamimidoyl-3-nitro-5-(trifluoromethyl)anilino] nitrate is sourced from PubChem (CID 87057634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).