(2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid

C13H12ClN5O4 — CID 143526289

IUPAC(2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid
SMILESCc1ccc(CN(C(=O)O)c2cc(Cl)nc(N)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12ClN5O4/c1-7-2-3-8(5-16-7)6-18(13(20)21)9-4-10(14)17-12(15)11(9)19(22)23/h2-5H,6H2,1H3,(H2,15,17)(H,20,21)
InChIKeyRUTKOTHTIHJAIM-UHFFFAOYSA-N
MW337.72 g/mol
LogP2.61
Rot. Bonds4

About (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid

(2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid (PubChem CID 143526289) has the molecular formula C13H12ClN5O4 and a molecular weight of 337.72 g/mol. Its IUPAC name is (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid.

Molecular Properties

Compound Name(2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid
PubChem CID143526289
Molecular FormulaC13H12ClN5O4
Molecular Weight337.72 g/mol
Exact Mass337.06
IUPAC Name(2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid
SMILESCc1ccc(CN(C(=O)O)c2cc(Cl)nc(N)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12ClN5O4/c1-7-2-3-8(5-16-7)6-18(13(20)21)9-4-10(14)17-12(15)11(9)19(22)23/h2-5H,6H2,1H3,(H2,15,17)(H,20,21)
InChIKeyRUTKOTHTIHJAIM-UHFFFAOYSA-N
XLogP2.61
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid?
The IUPAC name of (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid (CID 143526289) is (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid.
What is the SMILES notation for (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid?
The canonical SMILES for (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid is Cc1ccc(CN(C(=O)O)c2cc(Cl)nc(N)c2[N+](=O)[O-])cn1.
What is the InChIKey of (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid?
The InChIKey is RUTKOTHTIHJAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4/c1-7-2-3-8(5-16-7)6-18(13(20)21)9-4-10(14)17-12(15)11(9)19(22)23/h2-5H,6H2,1H3,(H2,15,17)(H,20,21).
What are the key properties of (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid?
(2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid has a molecular weight of 337.72 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-3-nitro-4-pyridinyl)-[(6-methyl-3-pyridinyl)methyl]carbamic acid is sourced from PubChem (CID 143526289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).