3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile

C16H17N5O3 — CID 169409541

IUPAC3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile
SMILESN#CC1=C(N)N(C(=O)c2ccccc2[N+](=O)[O-])NC12CCCCC2
InChIInChI=1S/C16H17N5O3/c17-10-12-14(18)20(19-16(12)8-4-1-5-9-16)15(22)11-6-2-3-7-13(11)21(23)24/h2-3,6-7,19H,1,4-5,8-9,18H2
InChIKeyKFJPCNHXCDFQKI-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.95
Rot. Bonds2

About 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile

3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile (PubChem CID 169409541) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile
PubChem CID169409541
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile
SMILESN#CC1=C(N)N(C(=O)c2ccccc2[N+](=O)[O-])NC12CCCCC2
InChIInChI=1S/C16H17N5O3/c17-10-12-14(18)20(19-16(12)8-4-1-5-9-16)15(22)11-6-2-3-7-13(11)21(23)24/h2-3,6-7,19H,1,4-5,8-9,18H2
InChIKeyKFJPCNHXCDFQKI-UHFFFAOYSA-N
XLogP1.95
TPSA125.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile?
The IUPAC name of 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile (CID 169409541) is 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile.
What is the SMILES notation for 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile?
The canonical SMILES for 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile is N#CC1=C(N)N(C(=O)c2ccccc2[N+](=O)[O-])NC12CCCCC2.
What is the InChIKey of 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile?
The InChIKey is KFJPCNHXCDFQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-10-12-14(18)20(19-16(12)8-4-1-5-9-16)15(22)11-6-2-3-7-13(11)21(23)24/h2-3,6-7,19H,1,4-5,8-9,18H2.
What are the key properties of 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile?
3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-nitrobenzoyl)-1,2-diazaspiro[4.5]dec-3-ene-4-carbonitrile is sourced from PubChem (CID 169409541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).