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

C13H9BrN4O4 — CID 126100153

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H9BrN4O4/c14-9-5-12-11(21-7-22-12)4-8(9)6-16-17-13-10(18(19)20)2-1-3-15-13/h1-6H,7H2,(H,15,17)/b16-6+
InChIKeyAAXYTFDXESDJOV-OMCISZLKSA-N
MW365.14 g/mol
LogP2.93
Rot. Bonds4

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

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126100153) has the molecular formula C13H9BrN4O4 and a molecular weight of 365.14 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine
PubChem CID126100153
Molecular FormulaC13H9BrN4O4
Molecular Weight365.14 g/mol
Exact Mass363.98
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1cccnc1N/N=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C13H9BrN4O4/c14-9-5-12-11(21-7-22-12)4-8(9)6-16-17-13-10(18(19)20)2-1-3-15-13/h1-6H,7H2,(H,15,17)/b16-6+
InChIKeyAAXYTFDXESDJOV-OMCISZLKSA-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

2-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3091226
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086
N-[(Z)-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126125993
ethyl 2-[5-bromo-2-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126078647
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126081092
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126113281
2,3-dibromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137076452
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126107569
N-[(Z)-furan-3-ylmethylideneamino]-3-nitropyridin-2-amine
CID 126100579
2-methoxy-6-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135458786
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine (CID 126100153) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine is O=[N+]([O-])c1cccnc1N/N=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is AAXYTFDXESDJOV-OMCISZLKSA-N. The full InChI is InChI=1S/C13H9BrN4O4/c14-9-5-12-11(21-7-22-12)4-8(9)6-16-17-13-10(18(19)20)2-1-3-15-13/h1-6H,7H2,(H,15,17)/b16-6+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-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-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126100153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).