N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide

C11H12N4O5 — CID 20505193

IUPACN,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
SMILESNC(=O)CN(CC(N)=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O5/c12-9(16)5-14(6-10(13)17)11(18)7-2-1-3-8(4-7)15(19)20/h1-4H,5-6H2,(H2,12,16)(H2,13,17)
InChIKeyIGYLWYOPYFYUQD-UHFFFAOYSA-N
MW280.24 g/mol
LogP-0.99
Rot. Bonds6

About N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide

N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide (PubChem CID 20505193) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
PubChem CID20505193
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC NameN,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide
SMILESNC(=O)CN(CC(N)=O)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N4O5/c12-9(16)5-14(6-10(13)17)11(18)7-2-1-3-8(4-7)15(19)20/h1-4H,5-6H2,(H2,12,16)(H2,13,17)
InChIKeyIGYLWYOPYFYUQD-UHFFFAOYSA-N
XLogP-0.99
TPSA149.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
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'}

Analyze N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxymethyl-(3-nitrobenzoyl)amino]acetic acid
CID 63651373
2-[methyl-[2-(3-nitrophenyl)-2-oxoethyl]amino]acetamide
CID 62050793
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891
N,N-bis(2-cyanoethyl)-3-nitrobenzamide
CID 2205161
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
N,N-bis(2-amino-2-oxoethyl)-2-chloro-5-nitrobenzamide
CID 62923761
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
N-tert-butyl-3-nitrobenzohydrazide
CID 134113421
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
2-[ethyl-(3-nitrobenzoyl)amino]ethanesulfonic acid
CID 57188026

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide?
The IUPAC name of N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide (CID 20505193) is N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide.
What is the SMILES notation for N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide?
The canonical SMILES for N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide is NC(=O)CN(CC(N)=O)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide?
The InChIKey is IGYLWYOPYFYUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c12-9(16)5-14(6-10(13)17)11(18)7-2-1-3-8(4-7)15(19)20/h1-4H,5-6H2,(H2,12,16)(H2,13,17).
What are the key properties of N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide?
N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide has a molecular weight of 280.24 g/mol, XLogP of -0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-amino-2-oxoethyl)-3-nitrobenzamide is sourced from PubChem (CID 20505193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).