1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea

C18H19N3O4 — CID 71931096

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N(CCO)C1CCc2ccccc21
InChIInChI=1S/C18H19N3O4/c22-11-10-20(17-9-8-13-4-1-2-7-16(13)17)18(23)19-14-5-3-6-15(12-14)21(24)25/h1-7,12,17,22H,8-11H2,(H,19,23)
InChIKeyJFPRUTQRECYANJ-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.11
Rot. Bonds5

About 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea

1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea (PubChem CID 71931096) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea
PubChem CID71931096
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)N(CCO)C1CCc2ccccc21
InChIInChI=1S/C18H19N3O4/c22-11-10-20(17-9-8-13-4-1-2-7-16(13)17)18(23)19-14-5-3-6-15(12-14)21(24)25/h1-7,12,17,22H,8-11H2,(H,19,23)
InChIKeyJFPRUTQRECYANJ-UHFFFAOYSA-N
XLogP3.11
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2-hydroxyethyl)-3-(3-nitrophenyl)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 97213982
1-(2,3-dihydro-1H-inden-1-yl)-1-(3-hydroxypropyl)-3-phenylurea
CID 111347470
3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-pyridin-4-ylurea
CID 95769864
1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea
CID 111790468
1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(2-methylsulfanylphenyl)urea
CID 111790521
3-benzyl-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111383072
3-(2-chloro-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111790504
N-(3-nitrophenyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[g]indazole-3-carboxamide
CID 75158870
1-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-(3-hydroxypropyl)-3-(1H-pyrazol-4-yl)urea
CID 95769860
3-[4-(cyanomethyl)phenyl]-1-(2-hydroxyethyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 111790574
1-cyclopropyl-1-(2-hydroxyethyl)-3-(4-nitrophenyl)urea
CID 43429980

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea (CID 71931096) is 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)N(CCO)C1CCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea?
The InChIKey is JFPRUTQRECYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-11-10-20(17-9-8-13-4-1-2-7-16(13)17)18(23)19-14-5-3-6-15(12-14)21(24)25/h1-7,12,17,22H,8-11H2,(H,19,23).
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea?
1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea has a molecular weight of 341.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 71931096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).