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

C8H9N5O3 — CID 5823

IUPAC1-(diaminomethylidene)-3-(4-nitrophenyl)urea
SMILESNC(N)=NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N5O3/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)
InChIKeyWEHHYSRGQSXGGN-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.40
Rot. Bonds2

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

1-(diaminomethylidene)-3-(4-nitrophenyl)urea (PubChem CID 5823) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(4-nitrophenyl)urea
PubChem CID5823
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name1-(diaminomethylidene)-3-(4-nitrophenyl)urea
SMILESNC(N)=NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H9N5O3/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)
InChIKeyWEHHYSRGQSXGGN-UHFFFAOYSA-N
XLogP0.40
TPSA136.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.40
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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Related Compounds

Nicarbazin
CID 9507
4,4'-Dinitrocarbanilide
CID 9509
4-Nitroacetanilide
CID 7691
1-Hydroxy-3-phenylurea
CID 81786
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
N-[2-(dimethylamino)ethyl]-N'-(4-nitrophenyl)urea
CID 2954811
N-(4-nitrophenyl)acrylamide
CID 82198
N-(4-nitrophenyl)piperidine-1-carboxamide
CID 270383
1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-(4-nitrophenyl)-, monohydrochloride
CID 3065982
Biguanide, 1-(p-nitrophenyl)-
CID 20322
1-(4-Nitrophenyl)-3-phenylurea
CID 233601

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea (CID 5823) is 1-(diaminomethylidene)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(diaminomethylidene)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(diaminomethylidene)-3-(4-nitrophenyl)urea is NC(N)=NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea?
The InChIKey is WEHHYSRGQSXGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/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).
What are the key properties of 1-(diaminomethylidene)-3-(4-nitrophenyl)urea?
1-(diaminomethylidene)-3-(4-nitrophenyl)urea has a molecular weight of 223.19 g/mol, XLogP of 0.40, 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 is sourced from PubChem (CID 5823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).