3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

C21H13ClN4O4 — CID 6872649

IUPAC3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H13ClN4O4/c22-17-5-2-4-15(10-17)21(27)25-24-13-14-3-1-6-19(9-14)30-20-8-7-18(26(28)29)11-16(20)12-23/h1-11,13H,(H,25,27)/b24-13+
InChIKeyOCWHGFWNJZZMRV-ZMOGYAJESA-N
MW420.81 g/mol
LogP4.68
Rot. Bonds6

About 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide

3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (PubChem CID 6872649) has the molecular formula C21H13ClN4O4 and a molecular weight of 420.81 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
PubChem CID6872649
Molecular FormulaC21H13ClN4O4
Molecular Weight420.81 g/mol
Exact Mass420.06
IUPAC Name3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H13ClN4O4/c22-17-5-2-4-15(10-17)21(27)25-24-13-14-3-1-6-19(9-14)30-20-8-7-18(26(28)29)11-16(20)12-23/h1-11,13H,(H,25,27)/b24-13+
InChIKeyOCWHGFWNJZZMRV-ZMOGYAJESA-N
XLogP4.68
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide (CID 6872649) is 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
The InChIKey is OCWHGFWNJZZMRV-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H13ClN4O4/c22-17-5-2-4-15(10-17)21(27)25-24-13-14-3-1-6-19(9-14)30-20-8-7-18(26(28)29)11-16(20)12-23/h1-11,13H,(H,25,27)/b24-13+.
What are the key properties of 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide?
3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide has a molecular weight of 420.81 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[3-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 6872649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).