2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine

C12H11ClN4O2 — CID 178028899

IUPAC2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine
SMILESCc1ccnc(CNc2ccnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-8-2-4-14-9(6-8)7-16-10-3-5-15-12(13)11(10)17(18)19/h2-6H,7H2,1H3,(H,15,16)
InChIKeyPJLJUEKJSUSMGD-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.96
Rot. Bonds4

About 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine

2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine (PubChem CID 178028899) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine
PubChem CID178028899
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine
SMILESCc1ccnc(CNc2ccnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-8-2-4-14-9(6-8)7-16-10-3-5-15-12(13)11(10)17(18)19/h2-6H,7H2,1H3,(H,15,16)
InChIKeyPJLJUEKJSUSMGD-UHFFFAOYSA-N
XLogP2.96
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine (CID 178028899) is 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine is Cc1ccnc(CNc2ccnc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine?
The InChIKey is PJLJUEKJSUSMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8-2-4-14-9(6-8)7-16-10-3-5-15-12(13)11(10)17(18)19/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine?
2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-methyl-2-pyridinyl)methyl]-3-nitropyridin-4-amine is sourced from PubChem (CID 178028899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).