N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide

C16H18N2O4 — CID 11098674

IUPACN-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])C=CC1(CCCCC1)O2
InChIInChI=1S/C16H18N2O4/c1-11(19)17-13-5-6-14-12(15(13)18(20)21)7-10-16(22-14)8-3-2-4-9-16/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)
InChIKeyDMRAWIVNGPUMDB-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.66
Rot. Bonds2

About N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide

N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide (PubChem CID 11098674) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide.

Molecular Properties

Compound NameN-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide
PubChem CID11098674
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC NameN-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide
SMILESCC(=O)Nc1ccc2c(c1[N+](=O)[O-])C=CC1(CCCCC1)O2
InChIInChI=1S/C16H18N2O4/c1-11(19)17-13-5-6-14-12(15(13)18(20)21)7-10-16(22-14)8-3-2-4-9-16/h5-7,10H,2-4,8-9H2,1H3,(H,17,19)
InChIKeyDMRAWIVNGPUMDB-UHFFFAOYSA-N
XLogP3.66
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide?
The IUPAC name of N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide (CID 11098674) is N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide.
What is the SMILES notation for N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide?
The canonical SMILES for N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide is CC(=O)Nc1ccc2c(c1[N+](=O)[O-])C=CC1(CCCCC1)O2.
What is the InChIKey of N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide?
The InChIKey is DMRAWIVNGPUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(19)17-13-5-6-14-12(15(13)18(20)21)7-10-16(22-14)8-3-2-4-9-16/h5-7,10H,2-4,8-9H2,1H3,(H,17,19).
What are the key properties of N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide?
N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide has a molecular weight of 302.33 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitrospiro[chromene-2,1'-cyclohexane]-6-yl)acetamide is sourced from PubChem (CID 11098674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).