2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide

C21H15N3O5 — CID 40565670

IUPAC2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C21H15N3O5/c1-2-11-29-20-10-7-14-5-3-4-6-16(14)18(20)13-22-23-21(26)17-12-15(24(27)28)8-9-19(17)25/h1,3-10,12-13,25H,11H2,(H,23,26)/b22-13-
InChIKeyFAUSWTRAEFOJKU-XKZIYDEJSA-N
MW389.37 g/mol
LogP3.23
Rot. Bonds6

About 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide

2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 40565670) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID40565670
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C21H15N3O5/c1-2-11-29-20-10-7-14-5-3-4-6-16(14)18(20)13-22-23-21(26)17-12-15(24(27)28)8-9-19(17)25/h1,3-10,12-13,25H,11H2,(H,23,26)/b22-13-
InChIKeyFAUSWTRAEFOJKU-XKZIYDEJSA-N
XLogP3.23
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126178658
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
2-hydroxy-4-methoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126397384
2-phenylmethoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 19657881
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 135830603
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-nitrobenzamide
CID 5168763
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] acetate
CID 6875938
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N-(2-chlorophenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]propanediamide
CID 4612998
3-methyl-N-[(Z)-(5-nitro-2-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 126274274
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide (CID 40565670) is 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide is C#CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is FAUSWTRAEFOJKU-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-2-11-29-20-10-7-14-5-3-4-6-16(14)18(20)13-22-23-21(26)17-12-15(24(27)28)8-9-19(17)25/h1,3-10,12-13,25H,11H2,(H,23,26)/b22-13-.
What are the key properties of 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 389.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 40565670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).