2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol

C11H16N4O3 — CID 175409030

IUPAC2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol
SMILESNCCNCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H16N4O3/c12-3-4-13-5-6-14-8-9-7-10(15(17)18)1-2-11(9)16/h1-2,7-8,13,16H,3-6,12H2/b14-8+
InChIKeyRENKDVRJLSIKEE-RIYZIHGNSA-N
MW252.27 g/mol
LogP0.27
Rot. Bonds7

About 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol

2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol (PubChem CID 175409030) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol
PubChem CID175409030
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol
SMILESNCCNCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C11H16N4O3/c12-3-4-13-5-6-14-8-9-7-10(15(17)18)1-2-11(9)16/h1-2,7-8,13,16H,3-6,12H2/b14-8+
InChIKeyRENKDVRJLSIKEE-RIYZIHGNSA-N
XLogP0.27
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol?
The IUPAC name of 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol (CID 175409030) is 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol is NCCNCC/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol?
The InChIKey is RENKDVRJLSIKEE-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-3-4-13-5-6-14-8-9-7-10(15(17)18)1-2-11(9)16/h1-2,7-8,13,16H,3-6,12H2/b14-8+.
What are the key properties of 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol?
2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol has a molecular weight of 252.27 g/mol, XLogP of 0.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethylamino)ethyliminomethyl]-4-nitrophenol is sourced from PubChem (CID 175409030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).