butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate

C13H23BrN2O2 — CID 155739077

IUPACbutane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate
SMILESCC.CCCC.COC(=O)Nc1ccc(Br)nc1
InChIInChI=1S/C7H7BrN2O2.C4H10.C2H6/c1-12-7(11)10-5-2-3-6(8)9-4-5;1-3-4-2;1-2/h2-4H,1H3,(H,10,11);3-4H2,1-2H3;1-2H3
InChIKeyYGYDTTMFPPZMJA-UHFFFAOYSA-N
MW319.24 g/mol
LogP4.86
Rot. Bonds2

About butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate

butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate (PubChem CID 155739077) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate.

Molecular Properties

Compound Namebutane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate
PubChem CID155739077
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Namebutane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate
SMILESCC.CCCC.COC(=O)Nc1ccc(Br)nc1
InChIInChI=1S/C7H7BrN2O2.C4H10.C2H6/c1-12-7(11)10-5-2-3-6(8)9-4-5;1-3-4-2;1-2/h2-4H,1H3,(H,10,11);3-4H2,1-2H3;1-2H3
InChIKeyYGYDTTMFPPZMJA-UHFFFAOYSA-N
XLogP4.86
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(6-bromo-3-pyridinyl)-2,2-dimethoxyacetamide
CID 164646765
[(2S)-2-methylbutyl] N-(6-bromo-3-pyridinyl)carbamate
CID 155739115
N-(6-bromo-3-pyridinyl)-2-(2-methoxyethoxy)acetamide
CID 103789411
(2R)-2-amino-N-(6-bromo-3-pyridinyl)propanamide
CID 103813937
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
N-(6-bromo-3-pyridinyl)-2,6-dimethoxybenzamide
CID 110605077
N-(6-bromo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 110605088
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
N-(6-bromo-3-pyridinyl)-1-ethylcyclopropane-1-carboxamide
CID 130163122
methyl N-(2-ethylpyrimidin-5-yl)carbamate
CID 126992347
N-(6-bromo-3-pyridinyl)-3-(dimethylamino)propanamide
CID 130770751
methyl N-[6-(2-bromoanilino)-3-pyridinyl]carbamate
CID 113021397

Frequently Asked Questions

What is the IUPAC name of butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate?
The IUPAC name of butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate (CID 155739077) is butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate.
What is the SMILES notation for butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate?
The canonical SMILES for butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate is CC.CCCC.COC(=O)Nc1ccc(Br)nc1.
What is the InChIKey of butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate?
The InChIKey is YGYDTTMFPPZMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2.C4H10.C2H6/c1-12-7(11)10-5-2-3-6(8)9-4-5;1-3-4-2;1-2/h2-4H,1H3,(H,10,11);3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate?
butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate has a molecular weight of 319.24 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;methyl N-(6-bromo-3-pyridinyl)carbamate is sourced from PubChem (CID 155739077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).