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

C9H10N4O5 — CID 135460439

IUPAC[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(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)/b11-4+
InChIKeySCPTZWUKOOHLEG-NYYWCZLTSA-N
MW254.20 g/mol
LogP0.31
Rot. Bonds4

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

[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 135460439) has the molecular formula C9H10N4O5 and a molecular weight of 254.20 g/mol. Its IUPAC name is [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
PubChem CID135460439
Molecular FormulaC9H10N4O5
Molecular Weight254.20 g/mol
Exact Mass254.07
IUPAC Name[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
SMILESCOc1cc(/C=N/NC(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)/b11-4+
InChIKeySCPTZWUKOOHLEG-NYYWCZLTSA-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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Related Compounds

2-cyano-N'-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]acetohydrazide
CID 135439717
4-Hydroxy-3-methoxy-5-nitrobenzaldehyde (6-methyl-3-oxo-2,3-dihydro-1,2,4-triazin-5-yl)hydrazone
CID 135412189
2-methoxy-6-nitro-4-[(E)-piperidin-1-yliminomethyl]phenol
CID 135608138
methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
CID 135401288
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
4-[(4-hydroxy-3-methoxy-5-nitrobenzylidene)amino]-6-methyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-one
CID 135433345
[(E)-[4-(2-methoxyphenoxy)-3-nitro-phenyl]methyleneamino]urea
CID 9575471
(E)-N-[(E)-benzylideneamino]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 66572446
1-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135552113
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 135949811

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea (CID 135460439) is [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea is COc1cc(/C=N/NC(N)=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is SCPTZWUKOOHLEG-NYYWCZLTSA-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)/b11-4+.
What are the key properties of [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea?
[(E)-(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 [(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 135460439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).