3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide

C10H13N5O4 — CID 83115159

IUPAC3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
SMILESNC(=O)NCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4/c11-7-3-1-2-6(8(7)15(18)19)9(16)13-4-5-14-10(12)17/h1-3H,4-5,11H2,(H,13,16)(H3,12,14,17)
InChIKeyXXQNWVHPGPOXJA-UHFFFAOYSA-N
MW267.25 g/mol
LogP-0.42
Rot. Bonds5

About 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide

3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide (PubChem CID 83115159) has the molecular formula C10H13N5O4 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
PubChem CID83115159
Molecular FormulaC10H13N5O4
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
SMILESNC(=O)NCCNC(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4/c11-7-3-1-2-6(8(7)15(18)19)9(16)13-4-5-14-10(12)17/h1-3H,4-5,11H2,(H,13,16)(H3,12,14,17)
InChIKeyXXQNWVHPGPOXJA-UHFFFAOYSA-N
XLogP-0.42
TPSA153.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-amino-N-(3-ethoxypropyl)-2-nitrobenzamide
CID 115548367
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 115548148
3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-nitrobenzamide
CID 115549268
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
3-amino-N-[3-[methyl(propan-2-yl)amino]propyl]-2-nitrobenzamide
CID 106050162
3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
CID 115549225
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N-[(1-methylcyclopentyl)methyl]-2-nitrobenzamide
CID 115549077
3-amino-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 106050016

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide (CID 83115159) is 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide is NC(=O)NCCNC(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide?
The InChIKey is XXQNWVHPGPOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4/c11-7-3-1-2-6(8(7)15(18)19)9(16)13-4-5-14-10(12)17/h1-3H,4-5,11H2,(H,13,16)(H3,12,14,17).
What are the key properties of 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide?
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide has a molecular weight of 267.25 g/mol, XLogP of -0.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 83115159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).