[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea

C13H13ClN4O — CID 958256

IUPAC[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea
SMILESCc1ccc(-n2cccc2C=NNC(N)=O)cc1Cl
InChIInChI=1S/C13H13ClN4O/c1-9-4-5-10(7-12(9)14)18-6-2-3-11(18)8-16-17-13(15)19/h2-8H,1H3,(H3,15,17,19)
InChIKeyGBBPRQOLPKJVRC-UHFFFAOYSA-N
MW276.73 g/mol
LogP2.44
Rot. Bonds3

About [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea

[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea (PubChem CID 958256) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea
PubChem CID958256
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC Name[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea
SMILESCc1ccc(-n2cccc2C=NNC(N)=O)cc1Cl
InChIInChI=1S/C13H13ClN4O/c1-9-4-5-10(7-12(9)14)18-6-2-3-11(18)8-16-17-13(15)19/h2-8H,1H3,(H3,15,17,19)
InChIKeyGBBPRQOLPKJVRC-UHFFFAOYSA-N
XLogP2.44
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea?
The IUPAC name of [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea (CID 958256) is [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea.
What is the SMILES notation for [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea?
The canonical SMILES for [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea is Cc1ccc(-n2cccc2C=NNC(N)=O)cc1Cl.
What is the InChIKey of [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea?
The InChIKey is GBBPRQOLPKJVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-9-4-5-10(7-12(9)14)18-6-2-3-11(18)8-16-17-13(15)19/h2-8H,1H3,(H3,15,17,19).
What are the key properties of [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea?
[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea has a molecular weight of 276.73 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]urea is sourced from PubChem (CID 958256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).