3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride

C12H12Cl2N4O — CID 18945331

IUPAC3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(Cl)cc(-n2cccc2)c1
InChIInChI=1S/C12H11ClN4O.ClH/c13-9-5-8(11(18)16-12(14)15)6-10(7-9)17-3-1-2-4-17;/h1-7H,(H4,14,15,16,18);1H
InChIKeyKENNODORAYDAMM-UHFFFAOYSA-N
MW299.16 g/mol
LogP1.97
Rot. Bonds2

About 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride

3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride (PubChem CID 18945331) has the molecular formula C12H12Cl2N4O and a molecular weight of 299.16 g/mol. Its IUPAC name is 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride
PubChem CID18945331
Molecular FormulaC12H12Cl2N4O
Molecular Weight299.16 g/mol
Exact Mass298.04
IUPAC Name3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc(Cl)cc(-n2cccc2)c1
InChIInChI=1S/C12H11ClN4O.ClH/c13-9-5-8(11(18)16-12(14)15)6-10(7-9)17-3-1-2-4-17;/h1-7H,(H4,14,15,16,18);1H
InChIKeyKENNODORAYDAMM-UHFFFAOYSA-N
XLogP1.97
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-3-(methoxymethyl)-5-pyrrol-1-ylbenzamide
CID 18945312
N-(diaminomethylidene)-3-methoxy-2-methyl-5-pyrrol-1-ylbenzamide
CID 174337112
5-(2-cyanopyrrol-1-yl)-1-N,3-N-bis(diaminomethylidene)benzene-1,3-dicarboxamide
CID 18945260
4-amino-3-chloro-N-(diaminomethylidene)-5-methylbenzamide;dihydrochloride
CID 22076628
N-(diaminomethylidene)-3-pyrazol-1-ylbenzamide
CID 18945125
3-chloro-N-(diaminomethylidene)-5-(dimethylamino)-4-methoxybenzamide;dihydrochloride
CID 22076632
3,5-dichloro-N-(diaminomethylidene)-4-(phenylcarbamoylamino)benzamide;hydrochloride
CID 23205948
3-(N-carbamoylanilino)-4-chloro-N-(diaminomethylidene)benzamide;hydrochloride
CID 67770937
N-(diaminomethylidene)-1-(3,5-dichlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22267735
4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
N-(diaminomethylidene)-1-methylindole-6-carboxamide;hydrochloride
CID 21194751
3-chloro-N'-(4-pyrrol-1-ylbenzoyl)benzohydrazide
CID 27605122

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride?
The IUPAC name of 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride (CID 18945331) is 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride.
What is the SMILES notation for 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride?
The canonical SMILES for 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride is Cl.NC(N)=NC(=O)c1cc(Cl)cc(-n2cccc2)c1.
What is the InChIKey of 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride?
The InChIKey is KENNODORAYDAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O.ClH/c13-9-5-8(11(18)16-12(14)15)6-10(7-9)17-3-1-2-4-17;/h1-7H,(H4,14,15,16,18);1H.
What are the key properties of 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride?
3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride has a molecular weight of 299.16 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(diaminomethylidene)-5-pyrrol-1-ylbenzamide;hydrochloride is sourced from PubChem (CID 18945331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).