2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine

C19H17N5O4 — CID 155516029

IUPAC2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine
SMILESO=[N+]([O-])c1cccc(CNc2ccc(NCc3cccc([N+](=O)[O-])c3)nc2)c1
InChIInChI=1S/C19H17N5O4/c25-23(26)17-5-1-3-14(9-17)11-20-16-7-8-19(22-13-16)21-12-15-4-2-6-18(10-15)24(27)28/h1-10,13,20H,11-12H2,(H,21,22)
InChIKeyKMQLVBNHLFLNBM-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.12
Rot. Bonds8

About 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine

2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine (PubChem CID 155516029) has the molecular formula C19H17N5O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine
PubChem CID155516029
Molecular FormulaC19H17N5O4
Molecular Weight379.38 g/mol
Exact Mass379.13
IUPAC Name2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine
SMILESO=[N+]([O-])c1cccc(CNc2ccc(NCc3cccc([N+](=O)[O-])c3)nc2)c1
InChIInChI=1S/C19H17N5O4/c25-23(26)17-5-1-3-14(9-17)11-20-16-7-8-19(22-13-16)21-12-15-4-2-6-18(10-15)24(27)28/h1-10,13,20H,11-12H2,(H,21,22)
InChIKeyKMQLVBNHLFLNBM-UHFFFAOYSA-N
XLogP4.12
TPSA123.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine?
The IUPAC name of 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine (CID 155516029) is 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine.
What is the SMILES notation for 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine?
The canonical SMILES for 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine is O=[N+]([O-])c1cccc(CNc2ccc(NCc3cccc([N+](=O)[O-])c3)nc2)c1.
What is the InChIKey of 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine?
The InChIKey is KMQLVBNHLFLNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4/c25-23(26)17-5-1-3-14(9-17)11-20-16-7-8-19(22-13-16)21-12-15-4-2-6-18(10-15)24(27)28/h1-10,13,20H,11-12H2,(H,21,22).
What are the key properties of 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine?
2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine has a molecular weight of 379.38 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis[(3-nitrophenyl)methyl]pyridine-2,5-diamine is sourced from PubChem (CID 155516029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).