N-(2-aminoethyl)-3-nitrobenzamide

C9H11N3O3 — CID 10679922

IUPACN-(2-aminoethyl)-3-nitrobenzamide
SMILESNCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O3/c10-4-5-11-9(13)7-2-1-3-8(6-7)12(14)15/h1-3,6H,4-5,10H2,(H,11,13)
InChIKeyKRQFKQAPJZZNNT-UHFFFAOYSA-N
MW209.21 g/mol
LogP0.28
Rot. Bonds4

About N-(2-aminoethyl)-3-nitrobenzamide

N-(2-aminoethyl)-3-nitrobenzamide (PubChem CID 10679922) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-nitrobenzamide
PubChem CID10679922
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC NameN-(2-aminoethyl)-3-nitrobenzamide
SMILESNCCNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N3O3/c10-4-5-11-9(13)7-2-1-3-8(6-7)12(14)15/h1-3,6H,4-5,10H2,(H,11,13)
InChIKeyKRQFKQAPJZZNNT-UHFFFAOYSA-N
XLogP0.28
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 50.28
H-Bond Donors ≤ 52
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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Related Compounds

CID 12576
CID 12576
CID 2794133
CID 2794133
CID 76930
CID 76930
CID 3146924
CID 3146924
CID 351143
CID 351143
CID 580285
CID 580285
CID 1371821
CID 1371821
CID 720792
CID 720792
CID 347921
CID 347921
CID 765293
CID 765293
CID 69769
CID 69769
CID 9943996
CID 9943996

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-nitrobenzamide?
The IUPAC name of N-(2-aminoethyl)-3-nitrobenzamide (CID 10679922) is N-(2-aminoethyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-aminoethyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-aminoethyl)-3-nitrobenzamide is NCCNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(2-aminoethyl)-3-nitrobenzamide?
The InChIKey is KRQFKQAPJZZNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c10-4-5-11-9(13)7-2-1-3-8(6-7)12(14)15/h1-3,6H,4-5,10H2,(H,11,13).
What are the key properties of N-(2-aminoethyl)-3-nitrobenzamide?
N-(2-aminoethyl)-3-nitrobenzamide has a molecular weight of 209.21 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-nitrobenzamide is sourced from PubChem (CID 10679922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).