[[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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Related Compounds

2-chloro-N-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 3969899
N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126015338
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126017896
1-(3,4-dimethylphenyl)-3-[(E)-[1-(4-hydroxyphenyl)pyrrol-2-yl]methylideneamino]urea
CID 126028198
2-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]propanedinitrile
CID 1075421
3-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126092012
(Z)-3-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 126017569
[(2,4-dichloro-5-methylphenyl)methylideneamino]urea
CID 168532506
N-[(Z)-[1-(3-bromophenyl)pyrrol-2-yl]methylideneamino]-3,4-dichlorobenzamide
CID 126025346
N-[(E)-[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylideneamino]acetamide
CID 7256184
1-(2-methylphenyl)-3-[(E)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 124548870

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).