2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine

C9H10BrN5O3 — CID 168590516

IUPAC2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine
SMILESCc1c([N+](=O)[O-])cc(C=NN=C(N)N)c(O)c1Br
InChIInChI=1S/C9H10BrN5O3/c1-4-6(15(17)18)2-5(8(16)7(4)10)3-13-14-9(11)12/h2-3,16H,1H3,(H4,11,12,14)
InChIKeyLLOMDWRNOLTXPA-UHFFFAOYSA-N
MW316.12 g/mol
LogP0.98
Rot. Bonds3

About 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine

2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine (PubChem CID 168590516) has the molecular formula C9H10BrN5O3 and a molecular weight of 316.12 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine
PubChem CID168590516
Molecular FormulaC9H10BrN5O3
Molecular Weight316.12 g/mol
Exact Mass315.00
IUPAC Name2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine
SMILESCc1c([N+](=O)[O-])cc(C=NN=C(N)N)c(O)c1Br
InChIInChI=1S/C9H10BrN5O3/c1-4-6(15(17)18)2-5(8(16)7(4)10)3-13-14-9(11)12/h2-3,16H,1H3,(H4,11,12,14)
InChIKeyLLOMDWRNOLTXPA-UHFFFAOYSA-N
XLogP0.98
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine (CID 168590516) is 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine is Cc1c([N+](=O)[O-])cc(C=NN=C(N)N)c(O)c1Br.
What is the InChIKey of 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine?
The InChIKey is LLOMDWRNOLTXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN5O3/c1-4-6(15(17)18)2-5(8(16)7(4)10)3-13-14-9(11)12/h2-3,16H,1H3,(H4,11,12,14).
What are the key properties of 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine?
2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine has a molecular weight of 316.12 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)methylideneamino]guanidine is sourced from PubChem (CID 168590516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).