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

C16H13ClN6O4 — CID 4187976

IUPAC3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H13ClN6O4/c17-11-7-10(16(25)14(8-11)23(26)27)9-18-20-15(24)5-6-22-13-4-2-1-3-12(13)19-21-22/h1-4,7-9,25H,5-6H2,(H,20,24)
InChIKeyBUDCSQFNDBQLMQ-UHFFFAOYSA-N
MW388.77 g/mol
LogP2.24
Rot. Bonds6

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

3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (PubChem CID 4187976) has the molecular formula C16H13ClN6O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
PubChem CID4187976
Molecular FormulaC16H13ClN6O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide
SMILESO=C(CCn1nnc2ccccc21)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H13ClN6O4/c17-11-7-10(16(25)14(8-11)23(26)27)9-18-20-15(24)5-6-22-13-4-2-1-3-12(13)19-21-22/h1-4,7-9,25H,5-6H2,(H,20,24)
InChIKeyBUDCSQFNDBQLMQ-UHFFFAOYSA-N
XLogP2.24
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide (CID 4187976) is 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is O=C(CCn1nnc2ccccc21)NN=Cc1cc(Cl)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is BUDCSQFNDBQLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O4/c17-11-7-10(16(25)14(8-11)23(26)27)9-18-20-15(24)5-6-22-13-4-2-1-3-12(13)19-21-22/h1-4,7-9,25H,5-6H2,(H,20,24).
What are the key properties of 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 388.77 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 4187976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).