4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine

C12H12N4O2 — CID 79173729

IUPAC4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine
SMILESCc1cc(Nc2ccc(N)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-8-6-12(14-7-11(8)16(17)18)15-10-4-2-9(13)3-5-10/h2-7H,13H2,1H3,(H,14,15)
InChIKeyMDFZPFDMJPNXRW-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.62
Rot. Bonds3

About 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine

4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine (PubChem CID 79173729) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine
PubChem CID79173729
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine
SMILESCc1cc(Nc2ccc(N)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O2/c1-8-6-12(14-7-11(8)16(17)18)15-10-4-2-9(13)3-5-10/h2-7H,13H2,1H3,(H,14,15)
InChIKeyMDFZPFDMJPNXRW-UHFFFAOYSA-N
XLogP2.62
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine (CID 79173729) is 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine is Cc1cc(Nc2ccc(N)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine?
The InChIKey is MDFZPFDMJPNXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-8-6-12(14-7-11(8)16(17)18)15-10-4-2-9(13)3-5-10/h2-7H,13H2,1H3,(H,14,15).
What are the key properties of 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine?
4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine has a molecular weight of 244.25 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methyl-5-nitro-2-pyridinyl)benzene-1,4-diamine is sourced from PubChem (CID 79173729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).