(3-bromophenyl) nitrate;guanidine

C7H9BrN4O3 — CID 68942004

IUPAC(3-bromophenyl) nitrate;guanidine
SMILESO=[N+]([O-])Oc1cccc(Br)c1.[H]N=C(N)N
InChIInChI=1S/C6H4BrNO3.CH5N3/c7-5-2-1-3-6(4-5)11-8(9)10;2-1(3)4/h1-4H;(H5,2,3,4)
InChIKeyJWFZFDWVLWBKLB-UHFFFAOYSA-N
MW277.08 g/mol
LogP0.86
Rot. Bonds2

About (3-bromophenyl) nitrate;guanidine

(3-bromophenyl) nitrate;guanidine (PubChem CID 68942004) has the molecular formula C7H9BrN4O3 and a molecular weight of 277.08 g/mol. Its IUPAC name is (3-bromophenyl) nitrate;guanidine.

Molecular Properties

Compound Name(3-bromophenyl) nitrate;guanidine
PubChem CID68942004
Molecular FormulaC7H9BrN4O3
Molecular Weight277.08 g/mol
Exact Mass275.99
IUPAC Name(3-bromophenyl) nitrate;guanidine
SMILESO=[N+]([O-])Oc1cccc(Br)c1.[H]N=C(N)N
InChIInChI=1S/C6H4BrNO3.CH5N3/c7-5-2-1-3-6(4-5)11-8(9)10;2-1(3)4/h1-4H;(H5,2,3,4)
InChIKeyJWFZFDWVLWBKLB-UHFFFAOYSA-N
XLogP0.86
TPSA128.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.08
LogP ≤ 50.86
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

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CID 174322695
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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) nitrate;guanidine?
The IUPAC name of (3-bromophenyl) nitrate;guanidine (CID 68942004) is (3-bromophenyl) nitrate;guanidine.
What is the SMILES notation for (3-bromophenyl) nitrate;guanidine?
The canonical SMILES for (3-bromophenyl) nitrate;guanidine is O=[N+]([O-])Oc1cccc(Br)c1.[H]N=C(N)N.
What is the InChIKey of (3-bromophenyl) nitrate;guanidine?
The InChIKey is JWFZFDWVLWBKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrNO3.CH5N3/c7-5-2-1-3-6(4-5)11-8(9)10;2-1(3)4/h1-4H;(H5,2,3,4).
What are the key properties of (3-bromophenyl) nitrate;guanidine?
(3-bromophenyl) nitrate;guanidine has a molecular weight of 277.08 g/mol, XLogP of 0.86, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) nitrate;guanidine is sourced from PubChem (CID 68942004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).