N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide

C9H9N7O3S — CID 5091388

IUPACN-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide
SMILESCC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1cccs1
InChIInChI=1S/C9H9N7O3S/c1-6(5-15-13-9(12-14-15)16(18)19)10-11-8(17)7-3-2-4-20-7/h2-4H,5H2,1H3,(H,11,17)
InChIKeyCEAZSGCKWQRGGN-UHFFFAOYSA-N
MW295.28 g/mol
LogP0.45
Rot. Bonds5

About N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide

N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide (PubChem CID 5091388) has the molecular formula C9H9N7O3S and a molecular weight of 295.28 g/mol. Its IUPAC name is N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide
PubChem CID5091388
Molecular FormulaC9H9N7O3S
Molecular Weight295.28 g/mol
Exact Mass295.05
IUPAC NameN-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide
SMILESCC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1cccs1
InChIInChI=1S/C9H9N7O3S/c1-6(5-15-13-9(12-14-15)16(18)19)10-11-8(17)7-3-2-4-20-7/h2-4H,5H2,1H3,(H,11,17)
InChIKeyCEAZSGCKWQRGGN-UHFFFAOYSA-N
XLogP0.45
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]thiophene-2-carboxamide
CID 6022354
4-hydroxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6326556
4-methyl-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 576935
N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]-2-phenylacetamide
CID 5341365
3,5-dimethoxy-N-[(Z)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]benzamide
CID 6386185
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]acetamide
CID 3278642
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
N-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiophene-2-carboxamide
CID 5402036
[(E)-1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino] N-(4-chlorophenyl)carbamate
CID 5457168
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]thiophene-2-carboxamide
CID 3108534
N-[(Z)-3,3-dimethylbutan-2-ylideneamino]thiophene-2-carboxamide
CID 5391936
3-methyl-N-[(E)-1-(3-nitro-1,2,4-triazol-1-yl)propan-2-ylideneamino]benzamide
CID 5392609

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide (CID 5091388) is N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide is CC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1cccs1.
What is the InChIKey of N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
The InChIKey is CEAZSGCKWQRGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N7O3S/c1-6(5-15-13-9(12-14-15)16(18)19)10-11-8(17)7-3-2-4-20-7/h2-4H,5H2,1H3,(H,11,17).
What are the key properties of N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide?
N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide has a molecular weight of 295.28 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-nitrotetrazol-2-yl)propan-2-ylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 5091388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).