N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide

C10H11ClN4O4 — CID 78993882

IUPACN-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
SMILESNC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN4O4/c11-8-5-6(15(18)19)1-2-7(8)9(16)13-3-4-14-10(12)17/h1-2,5H,3-4H2,(H,13,16)(H3,12,14,17)
InChIKeyCRNOZPJCHNIOKZ-UHFFFAOYSA-N
MW286.68 g/mol
LogP0.65
Rot. Bonds5

About N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide

N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide (PubChem CID 78993882) has the molecular formula C10H11ClN4O4 and a molecular weight of 286.68 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
PubChem CID78993882
Molecular FormulaC10H11ClN4O4
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC NameN-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
SMILESNC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN4O4/c11-8-5-6(15(18)19)1-2-7(8)9(16)13-3-4-14-10(12)17/h1-2,5H,3-4H2,(H,13,16)(H3,12,14,17)
InChIKeyCRNOZPJCHNIOKZ-UHFFFAOYSA-N
XLogP0.65
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
N-(3-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-[(2-hydroxyphenyl)methyl]-4-nitrobenzamide
CID 115598875
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[(2-fluorophenyl)methyl]-4-nitrobenzamide
CID 4827643
2-chloro-4-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577626
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[3-(2-methoxyethylamino)-3-oxopropyl]-4-nitrobenzamide
CID 51092469
2-chloro-4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
CID 7916963

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide (CID 78993882) is N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide is NC(=O)NCCNC(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide?
The InChIKey is CRNOZPJCHNIOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4O4/c11-8-5-6(15(18)19)1-2-7(8)9(16)13-3-4-14-10(12)17/h1-2,5H,3-4H2,(H,13,16)(H3,12,14,17).
What are the key properties of N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide?
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide has a molecular weight of 286.68 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 78993882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).