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

C17H14N4O6 — CID 19258999

IUPAC1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N4O6/c1-27-14-7-6-10(21(25)26)8-13(14)19-17(24)18-9-20-15(22)11-4-2-3-5-12(11)16(20)23/h2-8H,9H2,1H3,(H2,18,19,24)
InChIKeyIUJNOTOZSWXICR-UHFFFAOYSA-N
MW370.32 g/mol
LogP1.98
Rot. Bonds5

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

1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 19258999) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID19258999
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N4O6/c1-27-14-7-6-10(21(25)26)8-13(14)19-17(24)18-9-20-15(22)11-4-2-3-5-12(11)16(20)23/h2-8H,9H2,1H3,(H2,18,19,24)
InChIKeyIUJNOTOZSWXICR-UHFFFAOYSA-N
XLogP1.98
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.98
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-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19259031
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389
N-(2-methoxy-5-methylphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2581330
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
3-(2-methoxy-5-nitrophenyl)-1,1-diphenylurea
CID 3430269
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701
1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563
1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108898973
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 19258999) is 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)NCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is IUJNOTOZSWXICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6/c1-27-14-7-6-10(21(25)26)8-13(14)19-17(24)18-9-20-15(22)11-4-2-3-5-12(11)16(20)23/h2-8H,9H2,1H3,(H2,18,19,24).
What are the key properties of 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 370.32 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 19258999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).