N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide

C12H15BrN2O3S — CID 106132688

IUPACN-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H15BrN2O3S/c13-9-3-1-2-8(6-9)7-14-12(16)10-4-5-11(19-10)15(17)18/h4-5,8-9H,1-3,6-7H2,(H,14,16)
InChIKeySBANVPAMVHEKQX-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.34
Rot. Bonds4

About N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide

N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide (PubChem CID 106132688) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
PubChem CID106132688
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC NameN-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide
SMILESO=C(NCC1CCCC(Br)C1)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C12H15BrN2O3S/c13-9-3-1-2-8(6-9)7-14-12(16)10-4-5-11(19-10)15(17)18/h4-5,8-9H,1-3,6-7H2,(H,14,16)
InChIKeySBANVPAMVHEKQX-UHFFFAOYSA-N
XLogP3.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-[(3-bromocyclohexyl)methyl]-4-chloro-2-nitrobenzamide
CID 106132707
5-bromo-N-(cyclobutylmethyl)thiophene-2-carboxamide
CID 33372780
N-[(3-bromocyclopentyl)methyl]-5-ethylthiophene-2-carboxamide
CID 106128603
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-5-nitrothiophene-2-carboxamide
CID 163984808
N-(2-chloroprop-2-enyl)-5-nitrothiophene-2-carboxamide
CID 115636478
N-[(1S,2R)-2-(2-hydroxyethyl)cyclopentyl]-5-nitrothiophene-2-carboxamide
CID 99787920
N-[(3-bromocyclohexyl)methyl]-3-chlorothiophene-2-carboxamide
CID 106133249
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594
5-nitro-N-(2-pyrrolidin-3-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 119537746
N-[(3-bromocyclohexyl)methyl]thiadiazole-4-carboxamide
CID 106133046
N-(2-aminocycloheptyl)-5-nitrothiophene-2-carboxamide
CID 63258026
N-[(3-bromocyclohexyl)methyl]-3,4-difluorobenzamide
CID 106133221

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide (CID 106132688) is N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide is O=C(NCC1CCCC(Br)C1)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide?
The InChIKey is SBANVPAMVHEKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-9-3-1-2-8(6-9)7-14-12(16)10-4-5-11(19-10)15(17)18/h4-5,8-9H,1-3,6-7H2,(H,14,16).
What are the key properties of N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide?
N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide has a molecular weight of 347.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclohexyl)methyl]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 106132688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).