[N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate

C8H10N4O5 — CID 140536972

IUPAC[N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1cccc(C(O)O)c1
InChIInChI=1S/C8H10N4O5/c9-8(10)11(17-12(15)16)6-3-1-2-5(4-6)7(13)14/h1-4,7,13-14H,(H3,9,10)
InChIKeyVVBCMYZQGFOLDG-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.51
Rot. Bonds4

About [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate

[N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate (PubChem CID 140536972) has the molecular formula C8H10N4O5 and a molecular weight of 242.19 g/mol. Its IUPAC name is [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate.

Molecular Properties

Compound Name[N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate
PubChem CID140536972
Molecular FormulaC8H10N4O5
Molecular Weight242.19 g/mol
Exact Mass242.07
IUPAC Name[N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate
SMILES[H]/N=C(\N)N(O[N+](=O)[O-])c1cccc(C(O)O)c1
InChIInChI=1S/C8H10N4O5/c9-8(10)11(17-12(15)16)6-3-1-2-5(4-6)7(13)14/h1-4,7,13-14H,(H3,9,10)
InChIKeyVVBCMYZQGFOLDG-UHFFFAOYSA-N
XLogP-0.51
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate?
The IUPAC name of [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate (CID 140536972) is [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate.
What is the SMILES notation for [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate?
The canonical SMILES for [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate is [H]/N=C(\N)N(O[N+](=O)[O-])c1cccc(C(O)O)c1.
What is the InChIKey of [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate?
The InChIKey is VVBCMYZQGFOLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O5/c9-8(10)11(17-12(15)16)6-3-1-2-5(4-6)7(13)14/h1-4,7,13-14H,(H3,9,10).
What are the key properties of [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate?
[N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate has a molecular weight of 242.19 g/mol, XLogP of -0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-carbamimidoyl-3-(dihydroxymethyl)anilino] nitrate is sourced from PubChem (CID 140536972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).