2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol

C13H11BrN4O4 — CID 135642188

IUPAC2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C13H11BrN4O4/c1-22-11-6-8(5-9(14)12(11)19)7-16-17-13-10(18(20)21)3-2-4-15-13/h2-7,19H,1H3,(H,15,17)/b16-7+
InChIKeyPVQPDDHTGGJUEX-FRKPEAEDSA-N
MW367.16 g/mol
LogP2.91
Rot. Bonds5

About 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol

2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol (PubChem CID 135642188) has the molecular formula C13H11BrN4O4 and a molecular weight of 367.16 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
PubChem CID135642188
Molecular FormulaC13H11BrN4O4
Molecular Weight367.16 g/mol
Exact Mass366.00
IUPAC Name2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
SMILESCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C13H11BrN4O4/c1-22-11-6-8(5-9(14)12(11)19)7-16-17-13-10(18(20)21)3-2-4-15-13/h2-7,19H,1H3,(H,15,17)/b16-7+
InChIKeyPVQPDDHTGGJUEX-FRKPEAEDSA-N
XLogP2.91
TPSA109.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126106267
2-methoxy-6-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135458786
2-[2-bromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126109189
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153
N-[(Z)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126108928
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126073616
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126095785
N-[(Z)-[3-bromo-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126111819
2,3-dibromo-6-ethoxy-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137076452
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126100338
4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 6160264
5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 4536283

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol (CID 135642188) is 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol is COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
The InChIKey is PVQPDDHTGGJUEX-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H11BrN4O4/c1-22-11-6-8(5-9(14)12(11)19)7-16-17-13-10(18(20)21)3-2-4-15-13/h2-7,19H,1H3,(H,15,17)/b16-7+.
What are the key properties of 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol?
2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol has a molecular weight of 367.16 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135642188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).