[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol

C13H19N3O5 — CID 533681

IUPAC[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3
InChIKeyJXPNNQHCFMKVHK-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.90
Rot. Bonds7

About [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol

[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol (PubChem CID 533681) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol.

Molecular Properties

Compound Name[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
PubChem CID533681
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3
InChIKeyJXPNNQHCFMKVHK-UHFFFAOYSA-N
XLogP2.90
TPSA118.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
The IUPAC name of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol (CID 533681) is [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol.
What is the SMILES notation for [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
The canonical SMILES for [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol is CCC(CC)Nc1c([N+](=O)[O-])cc(CO)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
The InChIKey is JXPNNQHCFMKVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-10(5-2)14-12-11(15(18)19)6-9(7-17)8(3)13(12)16(20)21/h6,10,14,17H,4-5,7H2,1-3H3.
What are the key properties of [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol?
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol has a molecular weight of 297.31 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol is sourced from PubChem (CID 533681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).