1-(4-azidobutyl)-3-(4-nitrophenyl)urea

C11H14N6O3 — CID 106386947

IUPAC1-(4-azidobutyl)-3-(4-nitrophenyl)urea
SMILES[N-]=[N+]=NCCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N6O3/c12-16-14-8-2-1-7-13-11(18)15-9-3-5-10(6-4-9)17(19)20/h3-6H,1-2,7-8H2,(H2,13,15,18)
InChIKeyVMSLPOXGTYAVPM-UHFFFAOYSA-N
MW278.27 g/mol
LogP2.81
Rot. Bonds7

About 1-(4-azidobutyl)-3-(4-nitrophenyl)urea

1-(4-azidobutyl)-3-(4-nitrophenyl)urea (PubChem CID 106386947) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-(4-azidobutyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(4-azidobutyl)-3-(4-nitrophenyl)urea
PubChem CID106386947
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-(4-azidobutyl)-3-(4-nitrophenyl)urea
SMILES[N-]=[N+]=NCCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N6O3/c12-16-14-8-2-1-7-13-11(18)15-9-3-5-10(6-4-9)17(19)20/h3-6H,1-2,7-8H2,(H2,13,15,18)
InChIKeyVMSLPOXGTYAVPM-UHFFFAOYSA-N
XLogP2.81
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]hexyl]urea
CID 136817257
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
1-(4-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131418
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
1-[3-(cyclopropylamino)propyl]-3-(4-nitrophenyl)urea
CID 43596866
1-(4-nitrophenyl)-3-[2-[2-[2-[2-[(4-nitrophenyl)carbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]urea
CID 21205277
1-(4-cyclohexylbutyl)-3-(4-nitrophenyl)urea
CID 141077203
1-(4-nitrophenyl)-3-(3-phenoxypropyl)urea
CID 108883092
1-(4-azidobutyl)-4-nitrobenzene
CID 59154539
1-(4-azidobutyl)-3-(3-fluorophenyl)urea
CID 106386930
1-[3-(2-methylpropoxy)propyl]-3-(4-nitrophenyl)urea
CID 46493828

Frequently Asked Questions

What is the IUPAC name of 1-(4-azidobutyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(4-azidobutyl)-3-(4-nitrophenyl)urea (CID 106386947) is 1-(4-azidobutyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(4-azidobutyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(4-azidobutyl)-3-(4-nitrophenyl)urea is [N-]=[N+]=NCCCCNC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-azidobutyl)-3-(4-nitrophenyl)urea?
The InChIKey is VMSLPOXGTYAVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c12-16-14-8-2-1-7-13-11(18)15-9-3-5-10(6-4-9)17(19)20/h3-6H,1-2,7-8H2,(H2,13,15,18).
What are the key properties of 1-(4-azidobutyl)-3-(4-nitrophenyl)urea?
1-(4-azidobutyl)-3-(4-nitrophenyl)urea has a molecular weight of 278.27 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 106386947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).