4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide

C17H14N6O3 — CID 11990764

IUPAC4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3[N+](=O)[O-])on2)cc1
InChIInChI=1S/C17H14N6O3/c18-16(19)10-3-1-9(2-4-10)13-8-15(26-22-13)12-6-5-11(17(20)21)7-14(12)23(24)25/h1-8H,(H3,18,19)(H3,20,21)
InChIKeyIAYRSPRFWHSIMM-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.48
Rot. Bonds5

About 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide

4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide (PubChem CID 11990764) has the molecular formula C17H14N6O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide
PubChem CID11990764
Molecular FormulaC17H14N6O3
Molecular Weight350.34 g/mol
Exact Mass350.11
IUPAC Name4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3[N+](=O)[O-])on2)cc1
InChIInChI=1S/C17H14N6O3/c18-16(19)10-3-1-9(2-4-10)13-8-15(26-22-13)12-6-5-11(17(20)21)7-14(12)23(24)25/h1-8H,(H3,18,19)(H3,20,21)
InChIKeyIAYRSPRFWHSIMM-UHFFFAOYSA-N
XLogP2.48
TPSA168.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.48
H-Bond Donors ≤ 54
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

3-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-4-chlorobenzenecarboximidamide;trihydrochloride
CID 90664503
4-(5-phenyl-1,2-oxazol-3-yl)benzenecarboximidamide;hydrochloride
CID 16658981
5-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide
CID 73058277
3-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]-4-chlorobenzenecarboximidamide;dihydrochloride
CID 16659034
2-[5-(4-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-4-carboximidamide
CID 73057705
5-[5-(3-carbamimidoylphenyl)-1,2-oxazol-3-yl]pyridine-3-carboximidamide
CID 73058281
[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl] propanoate;hydrochloride
CID 70209075
5-[3-(6-carbamimidoyl-3-pyridinyl)-1,2-oxazol-5-yl]pyridine-2-carboximidamide;dihydrochloride
CID 90665246
acetic acid;4-[5-(3-nitrophenyl)furan-2-yl]benzenecarboximidamide
CID 127027840
4-(1,2-oxazol-5-yl)benzenecarboximidamide
CID 142630673
6-[3-(4-carbamimidoyl-2-pyridinyl)-1,2-oxazol-5-yl]pyridine-3-carboximidamide;dihydrochloride
CID 90664748
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2-oxazole
CID 139215074

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide?
The IUPAC name of 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide (CID 11990764) is 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide.
What is the SMILES notation for 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide?
The canonical SMILES for 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2cc(-c3ccc(/C(N)=N/[H])cc3[N+](=O)[O-])on2)cc1.
What is the InChIKey of 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide?
The InChIKey is IAYRSPRFWHSIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3/c18-16(19)10-3-1-9(2-4-10)13-8-15(26-22-13)12-6-5-11(17(20)21)7-14(12)23(24)25/h1-8H,(H3,18,19)(H3,20,21).
What are the key properties of 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide?
4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide has a molecular weight of 350.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carbamimidoylphenyl)-1,2-oxazol-5-yl]-3-nitrobenzenecarboximidamide is sourced from PubChem (CID 11990764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).