N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide

C18H13N3O4 — CID 135411844

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O4/c22-17-9-8-12-4-1-2-7-15(12)16(17)11-19-20-18(23)13-5-3-6-14(10-13)21(24)25/h1-11,22H,(H,20,23)/b19-11+
InChIKeyIGTUDPHMTXCFBF-YBFXNURJSA-N
MW335.32 g/mol
LogP3.22
Rot. Bonds4

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide (PubChem CID 135411844) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide
PubChem CID135411844
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide
SMILESO=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H13N3O4/c22-17-9-8-12-4-1-2-7-15(12)16(17)11-19-20-18(23)13-5-3-6-14(10-13)21(24)25/h1-11,22H,(H,20,23)/b19-11+
InChIKeyIGTUDPHMTXCFBF-YBFXNURJSA-N
XLogP3.22
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 53.22
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-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide (CID 135411844) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide is O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide?
The InChIKey is IGTUDPHMTXCFBF-YBFXNURJSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-17-9-8-12-4-1-2-7-15(12)16(17)11-19-20-18(23)13-5-3-6-14(10-13)21(24)25/h1-11,22H,(H,20,23)/b19-11+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide has a molecular weight of 335.32 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 135411844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).