N-(4-methylphenyl)-3-nitropyridin-2-amine

C48H44N12O8 — CID 139086815

IUPACN-(4-methylphenyl)-3-nitropyridin-2-amine
SMILESCc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/4C12H11N3O2/c4*1-9-4-6-10(7-5-9)14-12-11(15(16)17)3-2-8-13-12/h4*2-8H,1H3,(H,13,14)
InChIKeyKYVAYKKLZPCDSF-UHFFFAOYSA-N
MW916.96 g/mol
LogP12.17
Rot. Bonds12

About N-(4-methylphenyl)-3-nitropyridin-2-amine

N-(4-methylphenyl)-3-nitropyridin-2-amine (PubChem CID 139086815) has the molecular formula C48H44N12O8 and a molecular weight of 916.96 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-nitropyridin-2-amine
PubChem CID139086815
Molecular FormulaC48H44N12O8
Molecular Weight916.96 g/mol
Exact Mass916.34
IUPAC NameN-(4-methylphenyl)-3-nitropyridin-2-amine
SMILESCc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1
InChIInChI=1S/4C12H11N3O2/c4*1-9-4-6-10(7-5-9)14-12-11(15(16)17)3-2-8-13-12/h4*2-8H,1H3,(H,13,14)
InChIKeyKYVAYKKLZPCDSF-UHFFFAOYSA-N
XLogP12.17
TPSA272.24 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.96
LogP ≤ 512.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 N-(4-methylphenyl)-3-nitropyridin-2-amine?
The IUPAC name of N-(4-methylphenyl)-3-nitropyridin-2-amine (CID 139086815) is N-(4-methylphenyl)-3-nitropyridin-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-3-nitropyridin-2-amine?
The canonical SMILES for N-(4-methylphenyl)-3-nitropyridin-2-amine is Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylphenyl)-3-nitropyridin-2-amine?
The InChIKey is KYVAYKKLZPCDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H11N3O2/c4*1-9-4-6-10(7-5-9)14-12-11(15(16)17)3-2-8-13-12/h4*2-8H,1H3,(H,13,14).
What are the key properties of N-(4-methylphenyl)-3-nitropyridin-2-amine?
N-(4-methylphenyl)-3-nitropyridin-2-amine has a molecular weight of 916.96 g/mol, XLogP of 12.17, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 139086815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).