(2,4-dinitrophenyl)cyanamide

C7H4N4O4 — CID 12679048

IUPAC(2,4-dinitrophenyl)cyanamide
SMILESN#CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N4O4/c8-4-9-6-2-1-5(10(12)13)3-7(6)11(14)15/h1-3,9H
InChIKeyJQSHXJWQQPJBPD-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.40
Rot. Bonds3

About (2,4-dinitrophenyl)cyanamide

(2,4-dinitrophenyl)cyanamide (PubChem CID 12679048) has the molecular formula C7H4N4O4 and a molecular weight of 208.13 g/mol. Its IUPAC name is (2,4-dinitrophenyl)cyanamide.

Molecular Properties

Compound Name(2,4-dinitrophenyl)cyanamide
PubChem CID12679048
Molecular FormulaC7H4N4O4
Molecular Weight208.13 g/mol
Exact Mass208.02
IUPAC Name(2,4-dinitrophenyl)cyanamide
SMILESN#CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C7H4N4O4/c8-4-9-6-2-1-5(10(12)13)3-7(6)11(14)15/h1-3,9H
InChIKeyJQSHXJWQQPJBPD-UHFFFAOYSA-N
XLogP1.40
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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-hydroxy-4-nitrophenyl)cyanamide
CID 107857211
benzene;(2,4-dinitrophenyl)hydrazine
CID 159646359
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N'-(2,4-dinitrophenyl)methanediamine
CID 23597616
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
[2-(2,4-dinitrophenyl)hydrazinyl]phosphonic acid
CID 23421481
2-(2,4-dinitroanilino)acetate
CID 4738135
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
N-(2,4-dinitrophenyl)pyridin-1-ium-1-amine
CID 101076913

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)cyanamide?
The IUPAC name of (2,4-dinitrophenyl)cyanamide (CID 12679048) is (2,4-dinitrophenyl)cyanamide.
What is the SMILES notation for (2,4-dinitrophenyl)cyanamide?
The canonical SMILES for (2,4-dinitrophenyl)cyanamide is N#CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl)cyanamide?
The InChIKey is JQSHXJWQQPJBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O4/c8-4-9-6-2-1-5(10(12)13)3-7(6)11(14)15/h1-3,9H.
What are the key properties of (2,4-dinitrophenyl)cyanamide?
(2,4-dinitrophenyl)cyanamide has a molecular weight of 208.13 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)cyanamide is sourced from PubChem (CID 12679048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).