2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate

C15H9BrN3O6- — CID 7108327

IUPAC2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
SMILESO=C(N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10BrN3O6/c16-10-3-9(14(20)11(5-10)19(22)23)6-17-18-15(21)8-1-2-12-13(4-8)25-7-24-12/h1-6,20H,7H2,(H,18,21)/p-1/b17-6-
InChIKeyFXANTBUVMRHAKN-FMQZQXMHSA-M
MW407.16 g/mol
LogP1.92
Rot. Bonds4

About 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate

2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate (PubChem CID 7108327) has the molecular formula C15H9BrN3O6- and a molecular weight of 407.16 g/mol. Its IUPAC name is 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
PubChem CID7108327
Molecular FormulaC15H9BrN3O6-
Molecular Weight407.16 g/mol
Exact Mass405.97
IUPAC Name2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate
SMILESO=C(N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-])c1ccc2c(c1)OCO2
InChIInChI=1S/C15H10BrN3O6/c16-10-3-9(14(20)11(5-10)19(22)23)6-17-18-15(21)8-1-2-12-13(4-8)25-7-24-12/h1-6,20H,7H2,(H,18,21)/p-1/b17-6-
InChIKeyFXANTBUVMRHAKN-FMQZQXMHSA-M
XLogP1.92
TPSA126.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
2-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]-4-bromo-6-nitrophenolate
CID 7097101
N-[(4-bromo-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3755684
4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7353787
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3117013
N-[(5-nitrofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2355965
3-iodo-N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6868984
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
4-bromo-2-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-6-nitrophenolate
CID 7008137
N-[2-[(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 6079730
4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 5064024
[2-[[(4-methylbenzoyl)hydrazinylidene]methyl]-6-nitrophenyl] 1,3-benzodioxole-5-carboxylate
CID 4016662

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
The IUPAC name of 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate (CID 7108327) is 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate is O=C(N/N=C\c1cc(Br)cc([N+](=O)[O-])c1[O-])c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
The InChIKey is FXANTBUVMRHAKN-FMQZQXMHSA-M. The full InChI is InChI=1S/C15H10BrN3O6/c16-10-3-9(14(20)11(5-10)19(22)23)6-17-18-15(21)8-1-2-12-13(4-8)25-7-24-12/h1-6,20H,7H2,(H,18,21)/p-1/b17-6-.
What are the key properties of 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate?
2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate has a molecular weight of 407.16 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-4-bromo-6-nitrophenolate is sourced from PubChem (CID 7108327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).