[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea

C9H6BrF3N4O4 — CID 168534047

IUPAC[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6BrF3N4O4/c10-5-1-4(3-15-16-8(14)18)2-6(17(19)20)7(5)21-9(11,12)13/h1-3H,(H3,14,16,18)
InChIKeyIHDLRTPNMOQIJU-UHFFFAOYSA-N
MW371.07 g/mol
LogP2.26
Rot. Bonds4

About [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea

[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea (PubChem CID 168534047) has the molecular formula C9H6BrF3N4O4 and a molecular weight of 371.07 g/mol. Its IUPAC name is [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
PubChem CID168534047
Molecular FormulaC9H6BrF3N4O4
Molecular Weight371.07 g/mol
Exact Mass369.95
IUPAC Name[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
SMILESNC(=O)NN=Cc1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6BrF3N4O4/c10-5-1-4(3-15-16-8(14)18)2-6(17(19)20)7(5)21-9(11,12)13/h1-3H,(H3,14,16,18)
InChIKeyIHDLRTPNMOQIJU-UHFFFAOYSA-N
XLogP2.26
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[(3,4-dinitrophenyl)methylideneamino]urea
CID 168533904
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
2-[2-[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571653
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]urea
CID 168533259
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
[[6-bromo-2-fluoro-3-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168531916
N-[(E)-(3-bromo-4-hydroxy-5-nitrophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135606510
2-[2-bromo-4-[(carbamoylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 840658
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126038419

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The IUPAC name of [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea (CID 168534047) is [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea is NC(=O)NN=Cc1cc(Br)c(OC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
The InChIKey is IHDLRTPNMOQIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N4O4/c10-5-1-4(3-15-16-8(14)18)2-6(17(19)20)7(5)21-9(11,12)13/h1-3H,(H3,14,16,18).
What are the key properties of [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea?
[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea has a molecular weight of 371.07 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 168534047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).