(2-buta-1,3-diynyl-4-nitrophenyl)urea

C11H7N3O3 — CID 125480221

IUPAC(2-buta-1,3-diynyl-4-nitrophenyl)urea
SMILESC#CC#Cc1cc([N+](=O)[O-])ccc1NC(N)=O
InChIInChI=1S/C11H7N3O3/c1-2-3-4-8-7-9(14(16)17)5-6-10(8)13-11(12)15/h1,5-7H,(H3,12,13,15)
InChIKeyQRXVCKVUNVGISL-UHFFFAOYSA-N
MW229.20 g/mol
LogP1.07
Rot. Bonds2

About (2-buta-1,3-diynyl-4-nitrophenyl)urea

(2-buta-1,3-diynyl-4-nitrophenyl)urea (PubChem CID 125480221) has the molecular formula C11H7N3O3 and a molecular weight of 229.20 g/mol. Its IUPAC name is (2-buta-1,3-diynyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name(2-buta-1,3-diynyl-4-nitrophenyl)urea
PubChem CID125480221
Molecular FormulaC11H7N3O3
Molecular Weight229.20 g/mol
Exact Mass229.05
IUPAC Name(2-buta-1,3-diynyl-4-nitrophenyl)urea
SMILESC#CC#Cc1cc([N+](=O)[O-])ccc1NC(N)=O
InChIInChI=1S/C11H7N3O3/c1-2-3-4-8-7-9(14(16)17)5-6-10(8)13-11(12)15/h1,5-7H,(H3,12,13,15)
InChIKeyQRXVCKVUNVGISL-UHFFFAOYSA-N
XLogP1.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 51.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-methyl-4-nitrophenyl)thiourea
CID 3723044
3-amino-N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 115426279
(4-nitro-2-sulfanylphenyl)thiourea
CID 169359136
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376
2-bromo-N-(2-cyano-4-nitrophenyl)benzamide
CID 60704050
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
(2R)-2-amino-3-methyl-N-(2-methyl-4-nitrophenyl)butanamide
CID 79011732
N-(2-methyl-4-nitrophenyl)cyclopropanecarboxamide
CID 2792229
(4-bromo-2-nitrophenyl)urea
CID 54074030
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
(4-fluoro-2-nitrophenyl)urea
CID 69476086
N-[2-(2-cyclopropylethynyl)-4-nitrophenyl]butanamide
CID 59129346

Frequently Asked Questions

What is the IUPAC name of (2-buta-1,3-diynyl-4-nitrophenyl)urea?
The IUPAC name of (2-buta-1,3-diynyl-4-nitrophenyl)urea (CID 125480221) is (2-buta-1,3-diynyl-4-nitrophenyl)urea.
What is the SMILES notation for (2-buta-1,3-diynyl-4-nitrophenyl)urea?
The canonical SMILES for (2-buta-1,3-diynyl-4-nitrophenyl)urea is C#CC#Cc1cc([N+](=O)[O-])ccc1NC(N)=O.
What is the InChIKey of (2-buta-1,3-diynyl-4-nitrophenyl)urea?
The InChIKey is QRXVCKVUNVGISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c1-2-3-4-8-7-9(14(16)17)5-6-10(8)13-11(12)15/h1,5-7H,(H3,12,13,15).
What are the key properties of (2-buta-1,3-diynyl-4-nitrophenyl)urea?
(2-buta-1,3-diynyl-4-nitrophenyl)urea has a molecular weight of 229.20 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-buta-1,3-diynyl-4-nitrophenyl)urea is sourced from PubChem (CID 125480221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).