2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine

C11H15BrN6O3 — CID 168601905

IUPAC2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine
SMILESCCCOc1cc(/N=C(\N)N=C(N)N)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H15BrN6O3/c1-2-3-21-9-5-7(16-11(15)17-10(13)14)8(18(19)20)4-6(9)12/h4-5H,2-3H2,1H3,(H6,13,14,15,16,17)
InChIKeyRGHXRHPHPZZIMB-UHFFFAOYSA-N
MW359.18 g/mol
LogP1.37
Rot. Bonds5

About 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine

2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine (PubChem CID 168601905) has the molecular formula C11H15BrN6O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine
PubChem CID168601905
Molecular FormulaC11H15BrN6O3
Molecular Weight359.18 g/mol
Exact Mass358.04
IUPAC Name2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine
SMILESCCCOc1cc(/N=C(\N)N=C(N)N)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H15BrN6O3/c1-2-3-21-9-5-7(16-11(15)17-10(13)14)8(18(19)20)4-6(9)12/h4-5H,2-3H2,1H3,(H6,13,14,15,16,17)
InChIKeyRGHXRHPHPZZIMB-UHFFFAOYSA-N
XLogP1.37
TPSA155.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(diaminomethylidene)-2-(5-methoxy-2-methyl-4-nitrophenyl)guanidine
CID 168602780
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-nitrobenzoate
CID 168602151
N'-(4-bromo-2-nitro-5-phenylmethoxyphenyl)-2-chloroethanimidamide
CID 169366129
N-(4-bromo-2-nitro-5-propoxyphenyl)-4-methylbenzenesulfonamide
CID 169370175
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
1-(4-bromo-5-butoxy-2-nitrophenyl)pyrrolidine
CID 168512257
2-(4-bromo-2-methyl-6-nitrophenyl)-1-(diaminomethylidene)guanidine
CID 168601502
1-(diaminomethylidene)-2-(4-methyl-3,5-dinitrophenyl)guanidine
CID 168603187
2-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]guanidine
CID 110539913
methyl 3-amino-1-(4-bromo-2-nitro-5-propoxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168546178
4-nitro-2,6-dipropoxyaniline
CID 54333696
N'-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]-2-chloroethanimidamide
CID 169366114

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine (CID 168601905) is 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine is CCCOc1cc(/N=C(\N)N=C(N)N)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is RGHXRHPHPZZIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6O3/c1-2-3-21-9-5-7(16-11(15)17-10(13)14)8(18(19)20)4-6(9)12/h4-5H,2-3H2,1H3,(H6,13,14,15,16,17).
What are the key properties of 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine?
2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 359.18 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-nitro-5-propoxyphenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168601905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).