acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine

C10H12BrN5O4 — CID 87175667

IUPACacetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
SMILESCC(=O)O.NC(N)=N/N=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrN5O2.C2H4O2/c9-6-2-1-5(3-7(6)14(15)16)4-12-13-8(10)11;1-2(3)4/h1-4H,(H4,10,11,13);1H3,(H,3,4)/b12-4+;
InChIKeyULXODIFGXWJDAE-AQCBZIOHSA-N
MW346.14 g/mol
LogP1.06
Rot. Bonds3

About acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine

acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine (PubChem CID 87175667) has the molecular formula C10H12BrN5O4 and a molecular weight of 346.14 g/mol. Its IUPAC name is acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Nameacetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
PubChem CID87175667
Molecular FormulaC10H12BrN5O4
Molecular Weight346.14 g/mol
Exact Mass345.01
IUPAC Nameacetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine
SMILESCC(=O)O.NC(N)=N/N=C/c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8BrN5O2.C2H4O2/c9-6-2-1-5(3-7(6)14(15)16)4-12-13-8(10)11;1-2(3)4/h1-4H,(H4,10,11,13);1H3,(H,3,4)/b12-4+;
InChIKeyULXODIFGXWJDAE-AQCBZIOHSA-N
XLogP1.06
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine?
The IUPAC name of acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine (CID 87175667) is acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine.
What is the SMILES notation for acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine?
The canonical SMILES for acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine is CC(=O)O.NC(N)=N/N=C/c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine?
The InChIKey is ULXODIFGXWJDAE-AQCBZIOHSA-N. The full InChI is InChI=1S/C8H8BrN5O2.C2H4O2/c9-6-2-1-5(3-7(6)14(15)16)4-12-13-8(10)11;1-2(3)4/h1-4H,(H4,10,11,13);1H3,(H,3,4)/b12-4+;.
What are the key properties of acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine?
acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine has a molecular weight of 346.14 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]guanidine is sourced from PubChem (CID 87175667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).