2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate

C10H10ClN3O5 — CID 83210859

IUPAC2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H10ClN3O5/c11-7-5-6(1-2-8(7)14(17)18)9(15)13-3-4-19-10(12)16/h1-2,5H,3-4H2,(H2,12,16)(H,13,15)
InChIKeyQWEBALMOCCSNIS-UHFFFAOYSA-N
MW287.66 g/mol
LogP1.07
Rot. Bonds5

About 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate

2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate (PubChem CID 83210859) has the molecular formula C10H10ClN3O5 and a molecular weight of 287.66 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
PubChem CID83210859
Molecular FormulaC10H10ClN3O5
Molecular Weight287.66 g/mol
Exact Mass287.03
IUPAC Name2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H10ClN3O5/c11-7-5-6(1-2-8(7)14(17)18)9(15)13-3-4-19-10(12)16/h1-2,5H,3-4H2,(H2,12,16)(H,13,15)
InChIKeyQWEBALMOCCSNIS-UHFFFAOYSA-N
XLogP1.07
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.66
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(2-amino-2-oxoethoxy)ethyl]-3-chloro-4-nitrobenzamide
CID 104864836
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3-chloro-4-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 103873119
3-chloro-N-(5-methylhexyl)-4-nitrobenzamide
CID 82781662
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
CID 115870258
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate?
The IUPAC name of 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate (CID 83210859) is 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate.
What is the SMILES notation for 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate?
The canonical SMILES for 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate is NC(=O)OCCNC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate?
The InChIKey is QWEBALMOCCSNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O5/c11-7-5-6(1-2-8(7)14(17)18)9(15)13-3-4-19-10(12)16/h1-2,5H,3-4H2,(H2,12,16)(H,13,15).
What are the key properties of 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate?
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate has a molecular weight of 287.66 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate is sourced from PubChem (CID 83210859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).