(3-bromo-2-nitro-4-pyridinyl)methanamine

C6H6BrN3O2 — CID 118840021

IUPAC(3-bromo-2-nitro-4-pyridinyl)methanamine
SMILESNCc1ccnc([N+](=O)[O-])c1Br
InChIInChI=1S/C6H6BrN3O2/c7-5-4(3-8)1-2-9-6(5)10(11)12/h1-2H,3,8H2
InChIKeyCTNUKWUAGLOCPB-UHFFFAOYSA-N
MW232.04 g/mol
LogP1.21
Rot. Bonds2

About (3-bromo-2-nitro-4-pyridinyl)methanamine

(3-bromo-2-nitro-4-pyridinyl)methanamine (PubChem CID 118840021) has the molecular formula C6H6BrN3O2 and a molecular weight of 232.04 g/mol. Its IUPAC name is (3-bromo-2-nitro-4-pyridinyl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-nitro-4-pyridinyl)methanamine
PubChem CID118840021
Molecular FormulaC6H6BrN3O2
Molecular Weight232.04 g/mol
Exact Mass230.96
IUPAC Name(3-bromo-2-nitro-4-pyridinyl)methanamine
SMILESNCc1ccnc([N+](=O)[O-])c1Br
InChIInChI=1S/C6H6BrN3O2/c7-5-4(3-8)1-2-9-6(5)10(11)12/h1-2H,3,8H2
InChIKeyCTNUKWUAGLOCPB-UHFFFAOYSA-N
XLogP1.21
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dibromo-3-nitrophenyl)methanamine
CID 171015045
[4-(difluoromethyl)-2-nitro-3-pyridinyl]methanamine
CID 130097864
2,4-dinitropyridin-3-amine
CID 19034991
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanamine
CID 171011831
[2-bromo-3-nitro-4-(trifluoromethyl)phenyl]methanamine
CID 171011627
(2-bromo-3-nitro-4-pyridinyl)methanol
CID 119016998
(4-nitro-2-pyridinyl)methanamine;dihydrochloride
CID 131844591
(2-nitro-3-pyridinyl)methanol
CID 22416434
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
methyl 2-(3-hydroxy-2-nitro-4-pyridinyl)acetate
CID 133097053
2,3-dinitropyridine;hydrazine
CID 175406944
3-chloro-2,4-dinitropyridine
CID 174686743

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-nitro-4-pyridinyl)methanamine?
The IUPAC name of (3-bromo-2-nitro-4-pyridinyl)methanamine (CID 118840021) is (3-bromo-2-nitro-4-pyridinyl)methanamine.
What is the SMILES notation for (3-bromo-2-nitro-4-pyridinyl)methanamine?
The canonical SMILES for (3-bromo-2-nitro-4-pyridinyl)methanamine is NCc1ccnc([N+](=O)[O-])c1Br.
What is the InChIKey of (3-bromo-2-nitro-4-pyridinyl)methanamine?
The InChIKey is CTNUKWUAGLOCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN3O2/c7-5-4(3-8)1-2-9-6(5)10(11)12/h1-2H,3,8H2.
What are the key properties of (3-bromo-2-nitro-4-pyridinyl)methanamine?
(3-bromo-2-nitro-4-pyridinyl)methanamine has a molecular weight of 232.04 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-nitro-4-pyridinyl)methanamine is sourced from PubChem (CID 118840021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).