1-(2,4-dinitrophenyl)-3-nitrourea

C7H5N5O7 — CID 12548690

IUPAC1-(2,4-dinitrophenyl)-3-nitrourea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[N+](=O)[O-]
InChIInChI=1S/C7H5N5O7/c13-7(9-12(18)19)8-5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3H,(H2,8,9,13)
InChIKeyOCSJLKWIUYHFSL-UHFFFAOYSA-N
MW271.15 g/mol
LogP0.82
Rot. Bonds4

About 1-(2,4-dinitrophenyl)-3-nitrourea

1-(2,4-dinitrophenyl)-3-nitrourea (PubChem CID 12548690) has the molecular formula C7H5N5O7 and a molecular weight of 271.15 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)-3-nitrourea.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)-3-nitrourea
PubChem CID12548690
Molecular FormulaC7H5N5O7
Molecular Weight271.15 g/mol
Exact Mass271.02
IUPAC Name1-(2,4-dinitrophenyl)-3-nitrourea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[N+](=O)[O-]
InChIInChI=1S/C7H5N5O7/c13-7(9-12(18)19)8-5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3H,(H2,8,9,13)
InChIKeyOCSJLKWIUYHFSL-UHFFFAOYSA-N
XLogP0.82
TPSA170.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitrophenyl)-3-nitrourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-dinitrophenyl)carbamic acid
CID 154114547
1-N,3-N-bis(2,4-dinitrophenyl)benzene-1,3-dicarboxamide
CID 628714
methyl 2-(2,4-dinitroanilino)-2-oxoacetate
CID 5251417
N-(2,4-dinitrophenyl)-3-nitrobenzamide
CID 3427628
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
2-bromo-N-(2,4-dinitrophenyl)butanamide
CID 62855010
2-(2,4-dinitroanilino)acetate
CID 4738135
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
1-(2,4-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
1-(2,4-dinitrophenyl)-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 3754356
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
N-(2,4-dinitrophenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748511

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitrophenyl)-3-nitrourea?
The IUPAC name of 1-(2,4-dinitrophenyl)-3-nitrourea (CID 12548690) is 1-(2,4-dinitrophenyl)-3-nitrourea.
What is the SMILES notation for 1-(2,4-dinitrophenyl)-3-nitrourea?
The canonical SMILES for 1-(2,4-dinitrophenyl)-3-nitrourea is O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitrophenyl)-3-nitrourea?
The InChIKey is OCSJLKWIUYHFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O7/c13-7(9-12(18)19)8-5-2-1-4(10(14)15)3-6(5)11(16)17/h1-3H,(H2,8,9,13).
What are the key properties of 1-(2,4-dinitrophenyl)-3-nitrourea?
1-(2,4-dinitrophenyl)-3-nitrourea has a molecular weight of 271.15 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)-3-nitrourea is sourced from PubChem (CID 12548690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).