N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine

C13H9BrN4O4 — CID 3813086

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2Br)OCO3)nc1
InChIInChI=1S/C13H9BrN4O4/c14-10-4-12-11(21-7-22-12)3-8(10)5-16-17-13-2-1-9(6-15-13)18(19)20/h1-6H,7H2,(H,15,17)
InChIKeyDQEHNQOUZVAXLD-UHFFFAOYSA-N
MW365.14 g/mol
LogP2.93
Rot. Bonds4

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine (PubChem CID 3813086) has the molecular formula C13H9BrN4O4 and a molecular weight of 365.14 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
PubChem CID3813086
Molecular FormulaC13H9BrN4O4
Molecular Weight365.14 g/mol
Exact Mass363.98
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2Br)OCO3)nc1
InChIInChI=1S/C13H9BrN4O4/c14-10-4-12-11(21-7-22-12)3-8(10)5-16-17-13-2-1-9(6-15-13)18(19)20/h1-6H,7H2,(H,15,17)
InChIKeyDQEHNQOUZVAXLD-UHFFFAOYSA-N
XLogP2.93
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 52.93
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)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126100153
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
N-[(E)-(2,5-dimethylfuran-3-yl)methylideneamino]-5-nitropyridin-2-amine
CID 21374211
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
[5-bromo-2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] acetate
CID 5056187
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137064603
2,3-dibromo-6-ethoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3744788
N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-nitroaniline
CID 126059475
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125
N-[(E)-1H-indol-3-ylmethylideneamino]-5-nitropyridin-2-amine
CID 135549675
5-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]pyridin-2-amine
CID 135810238
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3645506

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine (CID 3813086) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NN=Cc2cc3c(cc2Br)OCO3)nc1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is DQEHNQOUZVAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O4/c14-10-4-12-11(21-7-22-12)3-8(10)5-16-17-13-2-1-9(6-15-13)18(19)20/h1-6H,7H2,(H,15,17).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 365.14 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 3813086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).