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

C22H17N3O5 — CID 126178658

IUPAC2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C22H17N3O5/c1-3-12-30-21-10-8-15-6-4-5-7-17(15)19(21)14-23-24-22(26)18-13-16(25(27)28)9-11-20(18)29-2/h1,4-11,13-14H,12H2,2H3,(H,24,26)/b23-14-
InChIKeyGGLFZKYKEZZVBA-UCQKPKSFSA-N
MW403.39 g/mol
LogP3.53
Rot. Bonds7

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

2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide (PubChem CID 126178658) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
PubChem CID126178658
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
SMILESC#CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc([N+](=O)[O-])ccc1OC
InChIInChI=1S/C22H17N3O5/c1-3-12-30-21-10-8-15-6-4-5-7-17(15)19(21)14-23-24-22(26)18-13-16(25(27)28)9-11-20(18)29-2/h1,4-11,13-14H,12H2,2H3,(H,24,26)/b23-14-
InChIKeyGGLFZKYKEZZVBA-UCQKPKSFSA-N
XLogP3.53
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 40565670
2-hydroxy-4-methoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126397384
2-amino-N-[(E)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 21370937
2-phenylmethoxy-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 19657881
N-(2-methoxyphenyl)-N'-[(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 5040927
N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 5457641
4-chloro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide
CID 7933000
[1-[(E)-[(3-nitrobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 45054435
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126186109
N-[(Z)-[2-[(2-cyanophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6138625
2-chloro-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 5396822
2-methoxy-4-methyl-N-[(Z)-(2-propoxynaphthalen-1-yl)methylideneamino]benzamide
CID 126017623

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide (CID 126178658) is 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide is C#CCOc1ccc2ccccc2c1/C=N\NC(=O)c1cc([N+](=O)[O-])ccc1OC.
What is the InChIKey of 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
The InChIKey is GGLFZKYKEZZVBA-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-3-12-30-21-10-8-15-6-4-5-7-17(15)19(21)14-23-24-22(26)18-13-16(25(27)28)9-11-20(18)29-2/h1,4-11,13-14H,12H2,2H3,(H,24,26)/b23-14-.
What are the key properties of 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide?
2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide has a molecular weight of 403.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]benzamide is sourced from PubChem (CID 126178658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).