[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate

C13H18ClN3O5 — CID 175510540

IUPAC[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate
SMILESCC(C)(C)C(CCOc1nc(Cl)ccc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C13H18ClN3O5/c1-13(2,3)9(22-12(15)18)6-7-21-11-8(17(19)20)4-5-10(14)16-11/h4-5,9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyJBCLBCIHSFVXRQ-UHFFFAOYSA-N
MW331.76 g/mol
LogP2.92
Rot. Bonds6

About [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate

[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate (PubChem CID 175510540) has the molecular formula C13H18ClN3O5 and a molecular weight of 331.76 g/mol. Its IUPAC name is [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate.

Molecular Properties

Compound Name[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate
PubChem CID175510540
Molecular FormulaC13H18ClN3O5
Molecular Weight331.76 g/mol
Exact Mass331.09
IUPAC Name[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate
SMILESCC(C)(C)C(CCOc1nc(Cl)ccc1[N+](=O)[O-])OC(N)=O
InChIInChI=1S/C13H18ClN3O5/c1-13(2,3)9(22-12(15)18)6-7-21-11-8(17(19)20)4-5-10(14)16-11/h4-5,9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyJBCLBCIHSFVXRQ-UHFFFAOYSA-N
XLogP2.92
TPSA117.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
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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Related Compounds

6-chloro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-nitropyridine
CID 104561286
N-[2-[(6-chloro-3-nitro-2-pyridinyl)oxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 115505475
6-chloro-3-nitro-2-(2,2,2-trifluoroethoxy)pyridine
CID 43152615
2-but-3-enoxy-6-chloro-3-nitropyridine
CID 43152639
6-chloro-3-nitro-2-(2-phenoxyethoxy)pyridine
CID 43330207
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-chloro-2-[(4-methoxyphenyl)methoxy]-3-nitropyridine
CID 43330217
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-hydroxypropanamide
CID 106178690
6-chloro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-nitropyridine
CID 43330226
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-4-methoxybutan-1-ol
CID 106162464
ethyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]acetate
CID 15617221

Frequently Asked Questions

What is the IUPAC name of [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate?
The IUPAC name of [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate (CID 175510540) is [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate.
What is the SMILES notation for [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate?
The canonical SMILES for [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate is CC(C)(C)C(CCOc1nc(Cl)ccc1[N+](=O)[O-])OC(N)=O.
What is the InChIKey of [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate?
The InChIKey is JBCLBCIHSFVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5/c1-13(2,3)9(22-12(15)18)6-7-21-11-8(17(19)20)4-5-10(14)16-11/h4-5,9H,6-7H2,1-3H3,(H2,15,18).
What are the key properties of [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate?
[1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate has a molecular weight of 331.76 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-3-nitro-2-pyridinyl)oxy]-4,4-dimethylpentan-3-yl] carbamate is sourced from PubChem (CID 175510540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).