N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide

C18H12N4O6 — CID 135400296

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O6/c23-17-6-5-11-3-1-2-4-15(11)16(17)10-19-20-18(24)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10,23H,(H,20,24)/b19-10+
InChIKeyGWQGGQDICGYITN-VXLYETTFSA-N
MW380.32 g/mol
LogP3.13
Rot. Bonds5

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide (PubChem CID 135400296) has the molecular formula C18H12N4O6 and a molecular weight of 380.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide
PubChem CID135400296
Molecular FormulaC18H12N4O6
Molecular Weight380.32 g/mol
Exact Mass380.08
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12N4O6/c23-17-6-5-11-3-1-2-4-15(11)16(17)10-19-20-18(24)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10,23H,(H,20,24)/b19-10+
InChIKeyGWQGGQDICGYITN-VXLYETTFSA-N
XLogP3.13
TPSA147.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide (CID 135400296) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide?
The InChIKey is GWQGGQDICGYITN-VXLYETTFSA-N. The full InChI is InChI=1S/C18H12N4O6/c23-17-6-5-11-3-1-2-4-15(11)16(17)10-19-20-18(24)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10,23H,(H,20,24)/b19-10+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide has a molecular weight of 380.32 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3,5-dinitrobenzamide is sourced from PubChem (CID 135400296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).