4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide

C9H10N4O4 — CID 43386342

IUPAC4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
SMILESNC(=O)CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4/c10-8(14)4-12-6-2-1-5(9(11)15)3-7(6)13(16)17/h1-3,12H,4H2,(H2,10,14)(H2,11,15)
InChIKeyHEBVQVLAHUTBNO-UHFFFAOYSA-N
MW238.20 g/mol
LogP-0.41
Rot. Bonds5

About 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide

4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide (PubChem CID 43386342) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
PubChem CID43386342
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
SMILESNC(=O)CNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N4O4/c10-8(14)4-12-6-2-1-5(9(11)15)3-7(6)13(16)17/h1-3,12H,4H2,(H2,10,14)(H2,11,15)
InChIKeyHEBVQVLAHUTBNO-UHFFFAOYSA-N
XLogP-0.41
TPSA141.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
4-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-nitrobenzamide
CID 43400441
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide (CID 43386342) is 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide is NC(=O)CNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide?
The InChIKey is HEBVQVLAHUTBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c10-8(14)4-12-6-2-1-5(9(11)15)3-7(6)13(16)17/h1-3,12H,4H2,(H2,10,14)(H2,11,15).
What are the key properties of 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide?
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide has a molecular weight of 238.20 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 43386342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).