[6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid

C13H12ClN3O2 — CID 90725049

IUPAC[6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid
SMILESNc1cc(-c2cccc(CNC(=O)O)n2)ccc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-10-5-4-8(6-11(10)15)12-3-1-2-9(17-12)7-16-13(18)19/h1-6,16H,7,15H2,(H,18,19)
InChIKeyPACPFPMJTKLAMA-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.75
Rot. Bonds3

About [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid

[6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid (PubChem CID 90725049) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid
PubChem CID90725049
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name[6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid
SMILESNc1cc(-c2cccc(CNC(=O)O)n2)ccc1Cl
InChIInChI=1S/C13H12ClN3O2/c14-10-5-4-8(6-11(10)15)12-3-1-2-9(17-12)7-16-13(18)19/h1-6,16H,7,15H2,(H,18,19)
InChIKeyPACPFPMJTKLAMA-UHFFFAOYSA-N
XLogP2.75
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid?
The IUPAC name of [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid (CID 90725049) is [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid is Nc1cc(-c2cccc(CNC(=O)O)n2)ccc1Cl.
What is the InChIKey of [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid?
The InChIKey is PACPFPMJTKLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c14-10-5-4-8(6-11(10)15)12-3-1-2-9(17-12)7-16-13(18)19/h1-6,16H,7,15H2,(H,18,19).
What are the key properties of [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid?
[6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid has a molecular weight of 277.71 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-amino-4-chlorophenyl)-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 90725049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).