[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea

C9H10N4O5 — CID 4834395

IUPAC[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H10N4O5/c1-18-7-3-5(4-11-12-9(10)15)2-6(8(7)14)13(16)17/h2-4,14H,1H3,(H3,10,12,15)
InChIKeySCPTZWUKOOHLEG-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.31
Rot. Bonds4

About [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea

[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 4834395) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
PubChem CID4834395
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
SMILESCOc1cc(C=NNC(N)=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C9H10N4O5/c1-18-7-3-5(4-11-12-9(10)15)2-6(8(7)14)13(16)17/h2-4,14H,1H3,(H3,10,12,15)
InChIKeySCPTZWUKOOHLEG-UHFFFAOYSA-N
XLogP0.31
TPSA140.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea (CID 4834395) is [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea is COc1cc(C=NNC(N)=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is SCPTZWUKOOHLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O5/c1-18-7-3-5(4-11-12-9(10)15)2-6(8(7)14)13(16)17/h2-4,14H,1H3,(H3,10,12,15).
What are the key properties of [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 254.20 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 4834395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).