[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea

C8H7BrN4O4 — CID 135504406

IUPAC[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C8H7BrN4O4/c9-6-2-5(13(16)17)1-4(7(6)14)3-11-12-8(10)15/h1-3,14H,(H3,10,12,15)/b11-3+
InChIKeyBAZNWWWZMVGBOG-QDEBKDIKSA-N
MW303.07 g/mol
LogP1.07
Rot. Bonds3

About [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea

[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea (PubChem CID 135504406) has the molecular formula C8H7BrN4O4 and a molecular weight of 303.07 g/mol. Its IUPAC name is [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
PubChem CID135504406
Molecular FormulaC8H7BrN4O4
Molecular Weight303.07 g/mol
Exact Mass301.97
IUPAC Name[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
SMILESNC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C8H7BrN4O4/c9-6-2-5(13(16)17)1-4(7(6)14)3-11-12-8(10)15/h1-3,14H,(H3,10,12,15)/b11-3+
InChIKeyBAZNWWWZMVGBOG-QDEBKDIKSA-N
XLogP1.07
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-hydroxyphenyl)acetamide
CID 143033660
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(2-bromo-4-nitrophenoxy)acetamide
CID 135643548
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-morpholin-4-ylacetamide
CID 137064436
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586
(3S,6R)-N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 135750429
2-[(E)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-6-bromo-4-nitrophenol
CID 171980587

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The IUPAC name of [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea (CID 135504406) is [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea.
What is the SMILES notation for [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The canonical SMILES for [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea is NC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea?
The InChIKey is BAZNWWWZMVGBOG-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H7BrN4O4/c9-6-2-5(13(16)17)1-4(7(6)14)3-11-12-8(10)15/h1-3,14H,(H3,10,12,15)/b11-3+.
What are the key properties of [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea?
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea has a molecular weight of 303.07 g/mol, XLogP of 1.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea is sourced from PubChem (CID 135504406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).