1-(4-nitrophenyl)-3-propan-2-ylurea

C10H13N3O3 — CID 17499429

IUPAC1-(4-nitrophenyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O3/c1-7(2)11-10(14)12-8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3,(H2,11,12,14)
InChIKeyXGVIFLDCYYMICD-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.12
Rot. Bonds3

About 1-(4-nitrophenyl)-3-propan-2-ylurea

1-(4-nitrophenyl)-3-propan-2-ylurea (PubChem CID 17499429) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-propan-2-ylurea
PubChem CID17499429
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name1-(4-nitrophenyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H13N3O3/c1-7(2)11-10(14)12-8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3,(H2,11,12,14)
InChIKeyXGVIFLDCYYMICD-UHFFFAOYSA-N
XLogP2.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-nitrophenyl)-3-propan-2-ylurea (CID 17499429) is 1-(4-nitrophenyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-nitrophenyl)-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-propan-2-ylurea?
The InChIKey is XGVIFLDCYYMICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c1-7(2)11-10(14)12-8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3,(H2,11,12,14).
What are the key properties of 1-(4-nitrophenyl)-3-propan-2-ylurea?
1-(4-nitrophenyl)-3-propan-2-ylurea has a molecular weight of 223.23 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-propan-2-ylurea is sourced from PubChem (CID 17499429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).