1-naphthalen-1-yl-3-(4-nitrophenyl)urea

C17H13N3O3 — CID 5086557

IUPAC1-naphthalen-1-yl-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12
InChIInChI=1S/C17H13N3O3/c21-17(18-13-8-10-14(11-9-13)20(22)23)19-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,18,19,21)
InChIKeyBLPDXAOGNXKKRI-UHFFFAOYSA-N
MW307.31 g/mol
LogP4.39
Rot. Bonds3

About 1-naphthalen-1-yl-3-(4-nitrophenyl)urea

1-naphthalen-1-yl-3-(4-nitrophenyl)urea (PubChem CID 5086557) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-(4-nitrophenyl)urea
PubChem CID5086557
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name1-naphthalen-1-yl-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12
InChIInChI=1S/C17H13N3O3/c21-17(18-13-8-10-14(11-9-13)20(22)23)19-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,18,19,21)
InChIKeyBLPDXAOGNXKKRI-UHFFFAOYSA-N
XLogP4.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 54.39
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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Related Compounds

1-naphthalen-1-yl-3-[4-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 23966866
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-[[4-(sulfinatoamino)phenyl]carbamoylamino]naphthalene
CID 58200224
1-[2-(2,4-dinitrophenyl)sulfanylphenyl]-3-naphthalen-1-ylurea
CID 5218625
N'-naphthalen-1-yl-N-(3-nitrophenyl)oxamide
CID 108513330
N-naphthalen-1-yl-3-(4-nitrophenoxy)propanamide
CID 38741242
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-3-(4-nitrophenyl)urea?
The IUPAC name of 1-naphthalen-1-yl-3-(4-nitrophenyl)urea (CID 5086557) is 1-naphthalen-1-yl-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-naphthalen-1-yl-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-naphthalen-1-yl-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-(4-nitrophenyl)urea?
The InChIKey is BLPDXAOGNXKKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c21-17(18-13-8-10-14(11-9-13)20(22)23)19-16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,(H2,18,19,21).
What are the key properties of 1-naphthalen-1-yl-3-(4-nitrophenyl)urea?
1-naphthalen-1-yl-3-(4-nitrophenyl)urea has a molecular weight of 307.31 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-(4-nitrophenyl)urea is sourced from PubChem (CID 5086557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).