4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol

C15H15N3O3 — CID 3109099

IUPAC4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol
SMILESCCC(=NNc1ccccc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C15H15N3O3/c1-2-13(11-7-9-12(19)10-8-11)16-17-14-5-3-4-6-15(14)18(20)21/h3-10,17,19H,2H2,1H3
InChIKeyMIRCMPADDGVULU-UHFFFAOYSA-N
MW285.30 g/mol
LogP3.53
Rot. Bonds5

About 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol

4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol (PubChem CID 3109099) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol
PubChem CID3109099
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol
SMILESCCC(=NNc1ccccc1[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C15H15N3O3/c1-2-13(11-7-9-12(19)10-8-11)16-17-14-5-3-4-6-15(14)18(20)21/h3-10,17,19H,2H2,1H3
InChIKeyMIRCMPADDGVULU-UHFFFAOYSA-N
XLogP3.53
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol?
The IUPAC name of 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol (CID 3109099) is 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol?
The canonical SMILES for 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol is CCC(=NNc1ccccc1[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol?
The InChIKey is MIRCMPADDGVULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-13(11-7-9-12(19)10-8-11)16-17-14-5-3-4-6-15(14)18(20)21/h3-10,17,19H,2H2,1H3.
What are the key properties of 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol?
4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol has a molecular weight of 285.30 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-ethyl-N-(2-nitroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 3109099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).