[(3,4-dinitrophenyl)methylideneamino]urea

C8H7N5O5 — CID 168533904

IUPAC[(3,4-dinitrophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O5/c9-8(14)11-10-4-5-1-2-6(12(15)16)7(3-5)13(17)18/h1-4H,(H3,9,11,14)
InChIKeyVOSCQYBCPBZCDR-UHFFFAOYSA-N
MW253.17 g/mol
LogP0.51
Rot. Bonds4

About [(3,4-dinitrophenyl)methylideneamino]urea

[(3,4-dinitrophenyl)methylideneamino]urea (PubChem CID 168533904) has the molecular formula C8H7N5O5 and a molecular weight of 253.17 g/mol. Its IUPAC name is [(3,4-dinitrophenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(3,4-dinitrophenyl)methylideneamino]urea
PubChem CID168533904
Molecular FormulaC8H7N5O5
Molecular Weight253.17 g/mol
Exact Mass253.04
IUPAC Name[(3,4-dinitrophenyl)methylideneamino]urea
SMILESNC(=O)NN=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C8H7N5O5/c9-8(14)11-10-4-5-1-2-6(12(15)16)7(3-5)13(17)18/h1-4H,(H3,9,11,14)
InChIKeyVOSCQYBCPBZCDR-UHFFFAOYSA-N
XLogP0.51
TPSA153.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.17
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]thiourea
CID 168536343
[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]urea
CID 71670048
N-[4-[(carbamoylhydrazinylidene)methyl]-2-nitrophenyl]acetamide
CID 168533920
[(2-nitrophenyl)methylideneamino](13C)urea
CID 57370038
[(E)-[2-[oxido(oxo)(15N)(15N)azaniumyl]phenyl](113C)methylideneamino]urea
CID 155903854
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
[[3-bromo-5-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]urea
CID 168534047
4-amino-N-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136789360
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813962
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813963
methyl N-[(4-chloro-3-nitrophenyl)methylideneamino]carbamate
CID 909430

Frequently Asked Questions

What is the IUPAC name of [(3,4-dinitrophenyl)methylideneamino]urea?
The IUPAC name of [(3,4-dinitrophenyl)methylideneamino]urea (CID 168533904) is [(3,4-dinitrophenyl)methylideneamino]urea.
What is the SMILES notation for [(3,4-dinitrophenyl)methylideneamino]urea?
The canonical SMILES for [(3,4-dinitrophenyl)methylideneamino]urea is NC(=O)NN=Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of [(3,4-dinitrophenyl)methylideneamino]urea?
The InChIKey is VOSCQYBCPBZCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O5/c9-8(14)11-10-4-5-1-2-6(12(15)16)7(3-5)13(17)18/h1-4H,(H3,9,11,14).
What are the key properties of [(3,4-dinitrophenyl)methylideneamino]urea?
[(3,4-dinitrophenyl)methylideneamino]urea has a molecular weight of 253.17 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dinitrophenyl)methylideneamino]urea is sourced from PubChem (CID 168533904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).