3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one

C14H19BrN2O3S — CID 103962151

IUPAC3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
SMILESO=c1c(Br)cn(CC2(CS)CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3S/c15-11-7-16(8-12(13(11)18)17(19)20)9-14(10-21)5-3-1-2-4-6-14/h7-8,21H,1-6,9-10H2
InChIKeyBXHFDTFXJCPQAS-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.79
Rot. Bonds4

About 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one

3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one (PubChem CID 103962151) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one.

Molecular Properties

Compound Name3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
PubChem CID103962151
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one
SMILESO=c1c(Br)cn(CC2(CS)CCCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19BrN2O3S/c15-11-7-16(8-12(13(11)18)17(19)20)9-14(10-21)5-3-1-2-4-6-14/h7-8,21H,1-6,9-10H2
InChIKeyBXHFDTFXJCPQAS-UHFFFAOYSA-N
XLogP3.79
TPSA65.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-[[1-(bromomethyl)cyclobutyl]methyl]-5-nitropyridin-4-one
CID 113359273
1-[[1-(bromomethyl)cyclohexyl]methyl]-3-nitropyridin-4-one
CID 82992289
3-bromo-5-nitro-1-[2-(2-sulfanylethoxy)ethyl]pyridin-4-one
CID 103962147
3-bromo-1-[2-(diethylamino)ethyl]-5-nitropyridin-4-one
CID 86791788
(Z)-4-(3-bromo-5-nitro-4-oxo-1-pyridinyl)-2-methylbut-2-enoic acid
CID 113359261
3-bromo-1-[2-(bromomethyl)-3-methylbutyl]-5-nitropyridin-4-one
CID 103961694
1-[[1-(bromomethyl)cycloheptyl]methyl]-4-nitroimidazole
CID 65009948
3-bromo-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-4-one
CID 103072915
2-[(3-bromo-5-nitro-4-oxo-1-pyridinyl)methyl]benzoic acid
CID 103961620
3-bromo-1-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]-5-nitropyridin-4-one
CID 115701820
3-bromo-1-[(4,6-dichloro-3-pyridinyl)methyl]-5-nitropyridin-4-one
CID 116519285
1-[[1-(bromomethyl)cyclobutyl]methyl]-4-nitroimidazole
CID 65008036

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one?
The IUPAC name of 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one (CID 103962151) is 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one.
What is the SMILES notation for 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one?
The canonical SMILES for 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one is O=c1c(Br)cn(CC2(CS)CCCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one?
The InChIKey is BXHFDTFXJCPQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c15-11-7-16(8-12(13(11)18)17(19)20)9-14(10-21)5-3-1-2-4-6-14/h7-8,21H,1-6,9-10H2.
What are the key properties of 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one?
3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one has a molecular weight of 375.29 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-1-[[1-(sulfanylmethyl)cycloheptyl]methyl]pyridin-4-one is sourced from PubChem (CID 103962151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).