1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride

C8H10ClN5O3 — CID 5822

IUPAC1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N5O3.ClH/c9-7(10)12-8(14)11-5-1-3-6(4-2-5)13(15)16;/h1-4H,(H5,9,10,11,12,14);1H
InChIKeyDPAWTAYKXUVQSN-UHFFFAOYSA-N
MW259.65 g/mol
LogP0.82
Rot. Bonds2

About 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride

1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride (PubChem CID 5822) has the molecular formula C8H10ClN5O3 and a molecular weight of 259.65 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride
PubChem CID5822
Molecular FormulaC8H10ClN5O3
Molecular Weight259.65 g/mol
Exact Mass259.05
IUPAC Name1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N5O3.ClH/c9-7(10)12-8(14)11-5-1-3-6(4-2-5)13(15)16;/h1-4H,(H5,9,10,11,12,14);1H
InChIKeyDPAWTAYKXUVQSN-UHFFFAOYSA-N
XLogP0.82
TPSA136.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride (CID 5822) is 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride is Cl.NC(N)=NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride?
The InChIKey is DPAWTAYKXUVQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3.ClH/c9-7(10)12-8(14)11-5-1-3-6(4-2-5)13(15)16;/h1-4H,(H5,9,10,11,12,14);1H.
What are the key properties of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride?
1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride has a molecular weight of 259.65 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(4-nitrophenyl)urea;hydrochloride is sourced from PubChem (CID 5822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).