N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide

C18H13N3O6 — CID 135549445

IUPACN-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C18H13N3O6/c1-10(15-8-12-4-7-14(22)9-16(12)27-18(15)24)19-20-17(23)11-2-5-13(6-3-11)21(25)26/h2-9,22H,1H3,(H,20,23)/b19-10+
InChIKeyFOBDRWDOZBDPFA-VXLYETTFSA-N
MW367.32 g/mol
LogP2.56
Rot. Bonds4

About N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide

N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide (PubChem CID 135549445) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide
PubChem CID135549445
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC NameN-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide
SMILESC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O
InChIInChI=1S/C18H13N3O6/c1-10(15-8-12-4-7-14(22)9-16(12)27-18(15)24)19-20-17(23)11-2-5-13(6-3-11)21(25)26/h2-9,22H,1H3,(H,20,23)/b19-10+
InChIKeyFOBDRWDOZBDPFA-VXLYETTFSA-N
XLogP2.56
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide (CID 135549445) is N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide is C/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2ccc(O)cc2oc1=O.
What is the InChIKey of N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide?
The InChIKey is FOBDRWDOZBDPFA-VXLYETTFSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-10(15-8-12-4-7-14(22)9-16(12)27-18(15)24)19-20-17(23)11-2-5-13(6-3-11)21(25)26/h2-9,22H,1H3,(H,20,23)/b19-10+.
What are the key properties of N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide?
N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide has a molecular weight of 367.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(7-hydroxy-2-oxochromen-3-yl)ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 135549445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).