N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine

C15H18N2O3 — CID 2865135

IUPACN-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine
SMILESCCNC12CCCCC1=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C15H18N2O3/c1-2-16-15-8-4-3-5-12(15)9-11-10-13(17(18)19)6-7-14(11)20-15/h6-7,9-10,16H,2-5,8H2,1H3
InChIKeyNWXQSSSCNIURAB-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.25
Rot. Bonds3

About N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine

N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine (PubChem CID 2865135) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine.

Molecular Properties

Compound NameN-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine
PubChem CID2865135
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC NameN-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine
SMILESCCNC12CCCCC1=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C15H18N2O3/c1-2-16-15-8-4-3-5-12(15)9-11-10-13(17(18)19)6-7-14(11)20-15/h6-7,9-10,16H,2-5,8H2,1H3
InChIKeyNWXQSSSCNIURAB-UHFFFAOYSA-N
XLogP3.25
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.25
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-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine?
The IUPAC name of N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine (CID 2865135) is N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine.
What is the SMILES notation for N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine?
The canonical SMILES for N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine is CCNC12CCCCC1=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine?
The InChIKey is NWXQSSSCNIURAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-16-15-8-4-3-5-12(15)9-11-10-13(17(18)19)6-7-14(11)20-15/h6-7,9-10,16H,2-5,8H2,1H3.
What are the key properties of N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine?
N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine has a molecular weight of 274.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-nitro-1,2,3,4-tetrahydroxanthen-4a-amine is sourced from PubChem (CID 2865135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).