(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium

C9H12BrN4O+ — CID 11865261

IUPAC(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCOc1ccc(Br)cc1/C=[NH+]\N=C(N)N
InChIInChI=1S/C9H11BrN4O/c1-15-8-3-2-7(10)4-6(8)5-13-14-9(11)12/h2-5H,1H3,(H4,11,12,14)/p+1/b13-5-
InChIKeyXCTZQILYVRTVHP-ACAGNQJTSA-O
MW272.13 g/mol
LogP-0.85
Rot. Bonds3

About (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium

(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium (PubChem CID 11865261) has the molecular formula C9H12BrN4O+ and a molecular weight of 272.13 g/mol. Its IUPAC name is (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium.

Molecular Properties

Compound Name(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium
PubChem CID11865261
Molecular FormulaC9H12BrN4O+
Molecular Weight272.13 g/mol
Exact Mass271.02
IUPAC Name(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium
SMILESCOc1ccc(Br)cc1/C=[NH+]\N=C(N)N
InChIInChI=1S/C9H11BrN4O/c1-15-8-3-2-7(10)4-6(8)5-13-14-9(11)12/h2-5H,1H3,(H4,11,12,14)/p+1/b13-5-
InChIKeyXCTZQILYVRTVHP-ACAGNQJTSA-O
XLogP-0.85
TPSA87.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-bromo-2-methoxyphenyl)-N-(diaminomethylidene)prop-2-enamide
CID 11358434
(E)-(diaminomethylideneamino)-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]azanium
CID 135852459
4-bromo-2-(3-bromo-2-methylprop-1-enyl)-1-methoxybenzene
CID 79323542
[(5-bromo-2-methoxyphenyl)methylideneamino] 4-methylbenzoate
CID 4071828
(E)-(diaminomethylideneamino)-[[4-(3,4-dimethoxybenzoyl)oxy-3-methoxyphenyl]methylidene]azanium
CID 9058127
(E)-4-(5-bromo-2-methoxyphenyl)but-3-en-1-amine
CID 63969477
2-[(5-bromo-2-pentoxyphenyl)methylideneamino]guanidine
CID 168590980
4-bromo-1-methoxy-2-(2-methoxyethoxy)benzene
CID 53216998
1-(5-bromo-2-methoxyphenyl)-N-(2,3,4,5,6-pentafluorophenyl)methanimine
CID 101216654
3-[(5-bromo-2-methoxyphenyl)methylidene]cyclobutan-1-amine
CID 103393892
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
(Z)-3-(5-bromo-2-methoxyphenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 20989568

Frequently Asked Questions

What is the IUPAC name of (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The IUPAC name of (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium (CID 11865261) is (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium.
What is the SMILES notation for (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The canonical SMILES for (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium is COc1ccc(Br)cc1/C=[NH+]\N=C(N)N.
What is the InChIKey of (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
The InChIKey is XCTZQILYVRTVHP-ACAGNQJTSA-O. The full InChI is InChI=1S/C9H11BrN4O/c1-15-8-3-2-7(10)4-6(8)5-13-14-9(11)12/h2-5H,1H3,(H4,11,12,14)/p+1/b13-5-.
What are the key properties of (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium?
(Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium has a molecular weight of 272.13 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(5-bromo-2-methoxyphenyl)methylidene-(diaminomethylideneamino)azanium is sourced from PubChem (CID 11865261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).