2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate

C12H15N3O5 — CID 126829883

IUPAC2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
SMILESCC(=O)OCCNC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O5/c1-8-10(4-3-5-11(8)15(18)19)14-12(17)13-6-7-20-9(2)16/h3-5H,6-7H2,1-2H3,(H2,13,14,17)
InChIKeyCNTVQQRBRZANIS-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.59
Rot. Bonds5

About 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate

2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate (PubChem CID 126829883) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate.

Molecular Properties

Compound Name2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
PubChem CID126829883
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate
SMILESCC(=O)OCCNC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O5/c1-8-10(4-3-5-11(8)15(18)19)14-12(17)13-6-7-20-9(2)16/h3-5H,6-7H2,1-2H3,(H2,13,14,17)
InChIKeyCNTVQQRBRZANIS-UHFFFAOYSA-N
XLogP1.59
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.59
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

1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
2-methyl-3-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810997
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
1-(2-nitrophenyl)-3-propylurea
CID 31682023
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
2-(2-methoxyethoxy)-N-(2-methyl-3-nitrophenyl)acetamide
CID 103606726
1-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111120461
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate?
The IUPAC name of 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate (CID 126829883) is 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate.
What is the SMILES notation for 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate?
The canonical SMILES for 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate is CC(=O)OCCNC(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate?
The InChIKey is CNTVQQRBRZANIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8-10(4-3-5-11(8)15(18)19)14-12(17)13-6-7-20-9(2)16/h3-5H,6-7H2,1-2H3,(H2,13,14,17).
What are the key properties of 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate?
2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate has a molecular weight of 281.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-nitrophenyl)carbamoylamino]ethyl acetate is sourced from PubChem (CID 126829883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).