ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate

C12H15N3O5 — CID 60638880

IUPACethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15N3O5/c1-3-20-11(16)7-13-12(17)14-10-5-4-9(15(18)19)6-8(10)2/h4-6H,3,7H2,1-2H3,(H2,13,14,17)
InChIKeyIKZWHYRGFSVHSN-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate

ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate (PubChem CID 60638880) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
PubChem CID60638880
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Nameethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15N3O5/c1-3-20-11(16)7-13-12(17)14-10-5-4-9(15(18)19)6-8(10)2/h4-6H,3,7H2,1-2H3,(H2,13,14,17)
InChIKeyIKZWHYRGFSVHSN-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
1-(2-methyl-4-nitrophenyl)-3-propan-2-ylurea
CID 113222207
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
1-[(2R)-2-hydroxy-2-phenylethyl]-3-(2-methyl-4-nitrophenyl)urea
CID 99702023
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879587
1-(2-cyclopentyloxyethyl)-3-(2-methyl-4-nitrophenyl)urea
CID 99716529
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
ethyl (E)-3-[4-[[2-(2-methyl-4-nitroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 55470256
3-chloro-2,2-dimethyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 55246953
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
(2-methyl-4-nitrophenyl)thiourea
CID 3723044

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate?
The IUPAC name of ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate (CID 60638880) is ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate is CCOC(=O)CNC(=O)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate?
The InChIKey is IKZWHYRGFSVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-3-20-11(16)7-13-12(17)14-10-5-4-9(15(18)19)6-8(10)2/h4-6H,3,7H2,1-2H3,(H2,13,14,17).
What are the key properties of ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate?
ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]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 ethyl 2-[(2-methyl-4-nitrophenyl)carbamoylamino]acetate is sourced from PubChem (CID 60638880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).