N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C14H17N3O4S — CID 51959310

IUPACN'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H17N3O4S/c18-13(9-7-10(9)17(20)21)15-16-14(19)12-6-8-4-2-1-3-5-11(8)22-12/h6,9-10H,1-5,7H2,(H,15,18)(H,16,19)/t9-,10+/m1/s1
InChIKeyCQBVTGIEAIEOBS-ZJUUUORDSA-N
MW323.37 g/mol
LogP1.44
Rot. Bonds3

About N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 51959310) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID51959310
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC NameN'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H17N3O4S/c18-13(9-7-10(9)17(20)21)15-16-14(19)12-6-8-4-2-1-3-5-11(8)22-12/h6,9-10H,1-5,7H2,(H,15,18)(H,16,19)/t9-,10+/m1/s1
InChIKeyCQBVTGIEAIEOBS-ZJUUUORDSA-N
XLogP1.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
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'}

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Related Compounds

N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-[2-(4-nitrophenyl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441691
N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)oxolane-2-carbohydrazide
CID 24644257
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
2,4,5-trimethyl-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-3-carbohydrazide
CID 35822300
cis-(1S,2R)-N-[3-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 38770118
N'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092558
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 26040079
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122

Frequently Asked Questions

What is the IUPAC name of N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 51959310) is N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is CQBVTGIEAIEOBS-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H17N3O4S/c18-13(9-7-10(9)17(20)21)15-16-14(19)12-6-8-4-2-1-3-5-11(8)22-12/h6,9-10H,1-5,7H2,(H,15,18)(H,16,19)/t9-,10+/m1/s1.
What are the key properties of N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 323.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1R,2S)-2-nitrocyclopropanecarbonyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 51959310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).