[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate

C16H15ClN4O4 — CID 87349191

IUPAC[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate
SMILESNC(=O)OC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C16H15ClN4O4/c17-13-7-6-12(21(23)24)14(20-13)19-11-4-2-10(3-5-11)16(8-1-9-16)25-15(18)22/h2-7H,1,8-9H2,(H2,18,22)(H,19,20)
InChIKeyOPKWFMVOAJGOIG-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.86
Rot. Bonds5

About [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate

[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate (PubChem CID 87349191) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate.

Molecular Properties

Compound Name[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate
PubChem CID87349191
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate
SMILESNC(=O)OC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1
InChIInChI=1S/C16H15ClN4O4/c17-13-7-6-12(21(23)24)14(20-13)19-11-4-2-10(3-5-11)16(8-1-9-16)25-15(18)22/h2-7H,1,8-9H2,(H2,18,22)(H,19,20)
InChIKeyOPKWFMVOAJGOIG-UHFFFAOYSA-N
XLogP3.86
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.86
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 [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate?
The IUPAC name of [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate (CID 87349191) is [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate.
What is the SMILES notation for [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate?
The canonical SMILES for [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate is NC(=O)OC1(c2ccc(Nc3nc(Cl)ccc3[N+](=O)[O-])cc2)CCC1.
What is the InChIKey of [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate?
The InChIKey is OPKWFMVOAJGOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c17-13-7-6-12(21(23)24)14(20-13)19-11-4-2-10(3-5-11)16(8-1-9-16)25-15(18)22/h2-7H,1,8-9H2,(H2,18,22)(H,19,20).
What are the key properties of [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate?
[1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate has a molecular weight of 362.77 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]cyclobutyl] carbamate is sourced from PubChem (CID 87349191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).