1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

C12H11ClN4O — CID 135770471

IUPAC1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESO=C(N/N=C/c1ccc[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O/c13-9-3-1-4-10(7-9)16-12(18)17-15-8-11-5-2-6-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKeyFVBKWVPOKGRVAO-OVCLIPMQSA-N
MW262.70 g/mol
LogP2.82
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea

1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (PubChem CID 135770471) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
PubChem CID135770471
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
SMILESO=C(N/N=C/c1ccc[nH]1)Nc1cccc(Cl)c1
InChIInChI=1S/C12H11ClN4O/c13-9-3-1-4-10(7-9)16-12(18)17-15-8-11-5-2-6-14-11/h1-8,14H,(H2,16,17,18)/b15-8+
InChIKeyFVBKWVPOKGRVAO-OVCLIPMQSA-N
XLogP2.82
TPSA69.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea (CID 135770471) is 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is O=C(N/N=C/c1ccc[nH]1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
The InChIKey is FVBKWVPOKGRVAO-OVCLIPMQSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-9-3-1-4-10(7-9)16-12(18)17-15-8-11-5-2-6-14-11/h1-8,14H,(H2,16,17,18)/b15-8+.
What are the key properties of 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea?
1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea has a molecular weight of 262.70 g/mol, XLogP of 2.82, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea is sourced from PubChem (CID 135770471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).