methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid

C14H15N3O4S — CID 123262435

IUPACmethyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid
SMILESCN(C(=O)O)C1=NC2(c3cccc([N+](=O)[O-])c3)CC2CCS1
InChIInChI=1S/C14H15N3O4S/c1-16(13(18)19)12-15-14(8-10(14)5-6-22-12)9-3-2-4-11(7-9)17(20)21/h2-4,7,10H,5-6,8H2,1H3,(H,18,19)
InChIKeyWVYQEGBIGVIMQD-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.91
Rot. Bonds2

About methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid

methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid (PubChem CID 123262435) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid
PubChem CID123262435
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Namemethyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid
SMILESCN(C(=O)O)C1=NC2(c3cccc([N+](=O)[O-])c3)CC2CCS1
InChIInChI=1S/C14H15N3O4S/c1-16(13(18)19)12-15-14(8-10(14)5-6-22-12)9-3-2-4-11(7-9)17(20)21/h2-4,7,10H,5-6,8H2,1H3,(H,18,19)
InChIKeyWVYQEGBIGVIMQD-UHFFFAOYSA-N
XLogP2.91
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.91
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'}

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Related Compounds

(1R,7R)-1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-amine
CID 71183849
(4aR,8aS)-8a-(3-nitrophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 59621307
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
methyl N-[(1S,2R)-2-(hydroxymethyl)-1-(3-nitrophenyl)cyclopropyl]carbamate
CID 71203985
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120539896
N-methyl-2-[4-methyl-4-(3-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 43075515
ethyl 2-[2-(3-nitrophenyl)-1,3-dithiolan-2-yl]acetate
CID 164869115
(2,4-dinitrophenyl)-methylcarbamic acid
CID 163792600
1,3,6,8-tetramethyl-8a-(3-nitrophenyl)-4a,5-dihydro-4H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 66572942
2-(3-nitrophenyl)spiro[3.4]octan-2-amine
CID 103194024

Frequently Asked Questions

What is the IUPAC name of methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid?
The IUPAC name of methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid (CID 123262435) is methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid.
What is the SMILES notation for methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid?
The canonical SMILES for methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid is CN(C(=O)O)C1=NC2(c3cccc([N+](=O)[O-])c3)CC2CCS1.
What is the InChIKey of methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid?
The InChIKey is WVYQEGBIGVIMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-16(13(18)19)12-15-14(8-10(14)5-6-22-12)9-3-2-4-11(7-9)17(20)21/h2-4,7,10H,5-6,8H2,1H3,(H,18,19).
What are the key properties of methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid?
methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid has a molecular weight of 321.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-(3-nitrophenyl)-4-thia-2-azabicyclo[5.1.0]oct-2-en-3-yl]carbamic acid is sourced from PubChem (CID 123262435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).