3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

C17H16N6O5 — CID 136897203

IUPAC3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)CCn2nnc3ccccc32)c1O
InChIInChI=1S/C17H16N6O5/c1-28-15-9-12(23(26)27)8-11(17(15)25)10-18-20-16(24)6-7-22-14-5-3-2-4-13(14)19-21-22/h2-5,8-10,25H,6-7H2,1H3,(H,20,24)/b18-10-
InChIKeyZOMIMBFBEGBGSN-ZDLGFXPLSA-N
MW384.35 g/mol
LogP1.59
Rot. Bonds7

About 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 136897203) has the molecular formula C17H16N6O5 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
PubChem CID136897203
Molecular FormulaC17H16N6O5
Molecular Weight384.35 g/mol
Exact Mass384.12
IUPAC Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N\NC(=O)CCn2nnc3ccccc32)c1O
InChIInChI=1S/C17H16N6O5/c1-28-15-9-12(23(26)27)8-11(17(15)25)10-18-20-16(24)6-7-22-14-5-3-2-4-13(14)19-21-22/h2-5,8-10,25H,6-7H2,1H3,(H,20,24)/b18-10-
InChIKeyZOMIMBFBEGBGSN-ZDLGFXPLSA-N
XLogP1.59
TPSA144.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295
2-(benzotriazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 3565690
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 135486010
3-(benzotriazol-1-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]propanamide
CID 3703336
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5424028
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
3-(benzotriazol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide (CID 136897203) is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is COc1cc([N+](=O)[O-])cc(/C=N\NC(=O)CCn2nnc3ccccc32)c1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is ZOMIMBFBEGBGSN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H16N6O5/c1-28-15-9-12(23(26)27)8-11(17(15)25)10-18-20-16(24)6-7-22-14-5-3-2-4-13(14)19-21-22/h2-5,8-10,25H,6-7H2,1H3,(H,20,24)/b18-10-.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 384.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 136897203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).