N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

C15H17N3O4 — CID 135433309

IUPACN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1C2CCCCC21
InChIInChI=1S/C15H17N3O4/c19-13-6-5-10(18(21)22)7-9(13)8-16-17-15(20)14-11-3-1-2-4-12(11)14/h5-8,11-12,14,19H,1-4H2,(H,17,20)/b16-8+
InChIKeyARSZCKFGFCEFGU-LZYBPNLTSA-N
MW303.32 g/mol
LogP2.19
Rot. Bonds4

About N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide

N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (PubChem CID 135433309) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
PubChem CID135433309
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1C2CCCCC21
InChIInChI=1S/C15H17N3O4/c19-13-6-5-10(18(21)22)7-9(13)8-16-17-15(20)14-11-3-1-2-4-12(11)14/h5-8,11-12,14,19H,1-4H2,(H,17,20)/b16-8+
InChIKeyARSZCKFGFCEFGU-LZYBPNLTSA-N
XLogP2.19
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide (CID 135433309) is N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1C2CCCCC21.
What is the InChIKey of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
The InChIKey is ARSZCKFGFCEFGU-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-13-6-5-10(18(21)22)7-9(13)8-16-17-15(20)14-11-3-1-2-4-12(11)14/h5-8,11-12,14,19H,1-4H2,(H,17,20)/b16-8+.
What are the key properties of N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide?
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide has a molecular weight of 303.32 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]bicyclo[4.1.0]heptane-7-carboxamide is sourced from PubChem (CID 135433309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).