6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine

C10H10N6O3 — CID 32702957

IUPAC6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(COc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H10N6O3/c11-9-13-8(14-10(12)15-9)5-19-7-3-1-2-6(4-7)16(17)18/h1-4H,5H2,(H4,11,12,13,14,15)
InChIKeyKWQUIWRMKDJDSA-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.52
Rot. Bonds4

About 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine

6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 32702957) has the molecular formula C10H10N6O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID32702957
Molecular FormulaC10H10N6O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(COc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C10H10N6O3/c11-9-13-8(14-10(12)15-9)5-19-7-3-1-2-6(4-7)16(17)18/h1-4H,5H2,(H4,11,12,13,14,15)
InChIKeyKWQUIWRMKDJDSA-UHFFFAOYSA-N
XLogP0.52
TPSA143.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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CID 62195790
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CID 107352074
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
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4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80870461
2-[(3-nitrophenoxy)methyl]-6-phenylpyridine
CID 14479979
5-(2-chlorophenyl)-3-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 38900817
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
N-methyl-4-[(3-nitrophenoxy)methyl]pyridin-2-amine
CID 55075198
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064

Frequently Asked Questions

What is the IUPAC name of 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine (CID 32702957) is 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(COc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is KWQUIWRMKDJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O3/c11-9-13-8(14-10(12)15-9)5-19-7-3-1-2-6(4-7)16(17)18/h1-4H,5H2,(H4,11,12,13,14,15).
What are the key properties of 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine?
6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 262.23 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitrophenoxy)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 32702957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).