2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol

C12H8BrIN4O3 — CID 137064603

IUPAC2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(O)c(I)c2)nc1
InChIInChI=1S/C12H8BrIN4O3/c13-9-3-7(4-10(14)12(9)19)5-16-17-11-2-1-8(6-15-11)18(20)21/h1-6,19H,(H,15,17)/b16-5-
InChIKeyNLJJSUIINPNHSQ-BNCCVWRVSA-N
MW463.03 g/mol
LogP3.51
Rot. Bonds4

About 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol

2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol (PubChem CID 137064603) has the molecular formula C12H8BrIN4O3 and a molecular weight of 463.03 g/mol. Its IUPAC name is 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
PubChem CID137064603
Molecular FormulaC12H8BrIN4O3
Molecular Weight463.03 g/mol
Exact Mass461.88
IUPAC Name2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
SMILESO=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(O)c(I)c2)nc1
InChIInChI=1S/C12H8BrIN4O3/c13-9-3-7(4-10(14)12(9)19)5-16-17-11-2-1-8(6-15-11)18(20)21/h1-6,19H,(H,15,17)/b16-5-
InChIKeyNLJJSUIINPNHSQ-BNCCVWRVSA-N
XLogP3.51
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.03
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethoxy-6-iodo-4-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137152057
2,6-dimethoxy-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135473372
N-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-4-nitrobenzamide
CID 137064524
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3645506
4-nitro-2-[(E)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135563463
N-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 137064628
N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 124556865
4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]benzoic acid
CID 5065997
ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6262759
N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 21209414
2,3-dibromo-6-ethoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 3744788
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-5-nitropyridin-2-amine
CID 3813086

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol (CID 137064603) is 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol is O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(O)c(I)c2)nc1.
What is the InChIKey of 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The InChIKey is NLJJSUIINPNHSQ-BNCCVWRVSA-N. The full InChI is InChI=1S/C12H8BrIN4O3/c13-9-3-7(4-10(14)12(9)19)5-16-17-11-2-1-8(6-15-11)18(20)21/h1-6,19H,(H,15,17)/b16-5-.
What are the key properties of 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol has a molecular weight of 463.03 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 137064603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).