1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea

C18H16N4O6 — CID 19259031

IUPAC1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NC(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N4O6/c1-10(21-16(23)12-5-3-4-6-13(12)17(21)24)19-18(25)20-14-9-11(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H2,19,20,25)
InChIKeySGRCFGKOCMUWRN-UHFFFAOYSA-N
MW384.35 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea

1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 19259031) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID19259031
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NC(C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N4O6/c1-10(21-16(23)12-5-3-4-6-13(12)17(21)24)19-18(25)20-14-9-11(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H2,19,20,25)
InChIKeySGRCFGKOCMUWRN-UHFFFAOYSA-N
XLogP2.37
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19258999
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 108767409
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
1-[1-(4-fluorophenyl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031768
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
3-hydroxy-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 61195522
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 2939389
N-(2-fluoroethyl)-2-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanamide
CID 122157662
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 19259031) is 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)NC(C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is SGRCFGKOCMUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-10(21-16(23)12-5-3-4-6-13(12)17(21)24)19-18(25)20-14-9-11(22(26)27)7-8-15(14)28-2/h3-10H,1-2H3,(H2,19,20,25).
What are the key properties of 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 384.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 19259031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).