N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H10BrN3O5 — CID 3755684

IUPACN-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10BrN3O5/c16-11-3-1-9(5-12(11)19(21)22)7-17-18-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7H,8H2,(H,18,20)
InChIKeyPNLOSPQTOKXOQJ-UHFFFAOYSA-N
MW392.17 g/mol
LogP2.85
Rot. Bonds4

About N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 3755684) has the molecular formula C15H10BrN3O5 and a molecular weight of 392.17 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID3755684
Molecular FormulaC15H10BrN3O5
Molecular Weight392.17 g/mol
Exact Mass390.98
IUPAC NameN-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10BrN3O5/c16-11-3-1-9(5-12(11)19(21)22)7-17-18-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7H,8H2,(H,18,20)
InChIKeyPNLOSPQTOKXOQJ-UHFFFAOYSA-N
XLogP2.85
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 52.85
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'}

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Related Compounds

N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
CID 7108327
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-3-methylbenzamide
CID 126221857
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-nitrobenzamide
CID 693965
N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 137180690
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 3755684) is N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(NN=Cc1ccc(Br)c([N+](=O)[O-])c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is PNLOSPQTOKXOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O5/c16-11-3-1-9(5-12(11)19(21)22)7-17-18-15(20)10-2-4-13-14(6-10)24-8-23-13/h1-7H,8H2,(H,18,20).
What are the key properties of N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 392.17 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3755684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).